GENERAL INFO

Title: MIN13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35051
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: -363.082814048 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1244 2.6797 0.0000 2.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2676 -53.6789 -54.6337 -4.8699 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.082814048 Eh
Zero-point correction 0.117128 Eh
Thermal correction to Energy 0.123304 Eh
Thermal correction to Enthalpy 0.124248 Eh
Thermal correction to Gibbs Free Energy 0.086176 Eh
Sum of electronic and zero-point Energies -362.965686 Eh
Sum of electronic and thermal Energies -362.959510 Eh
Sum of electronic and thermal Enthalpies -362.958566 Eh
Sum of electronic and thermal Free Energies -362.996638 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1244 2.6797 0.0000 2.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2676 -53.6789 -54.6337 -4.8699 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.943445331 Eh

alpha-alpha T2 = 0.6452399966e-01 E2 = -0.1843856415e+00
alpha-beta T2 = 0.3208547745e+00 E2 = -0.1023638825e+01
beta-beta T2 = 0.6015586316e-01 E2 = -0.1725836306e+00
ANorm 0.1202303887e+01
E2 -0.1380608097e+01
EUMP2 -0.36232405342781e+03
Energy Value Units
HF -360.9434453 Eh
MP2 -362.3240534 Eh
MP3 -362.3644601 Eh
MP4D -362.3944969 Eh
MP4DQ -362.3530655 Eh
PUHF -360.9874638 Eh
PMP2-0 -362.3649021 Eh
PMP3-0 -362.3988782 Eh
MP4SDQ -362.3735517 Eh
CCSD -362.3920513 Eh
CCSD(T) -362.4742312 Eh

Spin

S^2

S**2 before annihilation = 1.4654

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1069 2.6265 -0.0000 2.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2047 -54.2662 -54.7469 -4.2798 0.0000 0.0000

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