GENERAL INFO

Title: MIN3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35053
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H6N
Calculation type: Geometry optimization Minimum
Method(s): UM062X UCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -363.121688549 Eh

Spin

S^2

S**2 before annihilation = 0.7694

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1641 -2.4557 -0.0000 2.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7527 -52.6991 -56.0622 -2.5106 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.121688549 Eh
Zero-point correction 0.117031 Eh
Thermal correction to Energy 0.123065 Eh
Thermal correction to Enthalpy 0.124008 Eh
Thermal correction to Gibbs Free Energy 0.086225 Eh
Sum of electronic and zero-point Energies -363.004657 Eh
Sum of electronic and thermal Energies -362.998624 Eh
Sum of electronic and thermal Enthalpies -362.997680 Eh
Sum of electronic and thermal Free Energies -363.035463 Eh

Spin

S^2

S**2 before annihilation = 0.7694

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1641 -2.4557 -0.0000 2.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7527 -52.6991 -56.0622 -2.5106 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.983099241 Eh

alpha-alpha T2 = 0.6556137085e-01 E2 = -0.1875066310e+00
alpha-beta T2 = 0.3247600659e+00 E2 = -0.1032462332e+01
beta-beta T2 = 0.6025916874e-01 E2 = -0.1704200100e+00
ANorm 0.1204400517e+01
E2 -0.1390388973e+01
EUMP2 -0.36237348821485e+03
Energy Value Units
HF -360.9830992 Eh
MP2 -362.3734882 Eh
MP3 -362.4128167 Eh
MP4D -362.4431564 Eh
MP4DQ -362.4005583 Eh
PUHF -361.0243476 Eh
PMP2-0 -362.4105531 Eh
PMP3-0 -362.4422035 Eh
MP4SDQ -362.4206821 Eh
CCSD -362.4335673 Eh
CCSD(T) -362.515363 Eh

Spin

S^2

S**2 before annihilation = 1.3058

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4214 -2.1478 0.0000 2.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0709 -53.1550 -56.2242 -2.3457 0.0000 0.0000

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