GENERAL INFO

Title: MIN86
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34993
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H7N
Calculation type: Geometry optimization Minimum
Method(s): RM062X RCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -363.667851820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7693 -4.8246 -0.0000 5.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0629 -66.5619 -55.5788 6.3694 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.667851820 Eh
Zero-point correction 0.123551 Eh
Thermal correction to Energy 0.132736 Eh
Thermal correction to Enthalpy 0.133680 Eh
Thermal correction to Gibbs Free Energy 0.088529 Eh
Sum of electronic and zero-point Energies -363.544301 Eh
Sum of electronic and thermal Energies -363.535116 Eh
Sum of electronic and thermal Enthalpies -363.534172 Eh
Sum of electronic and thermal Free Energies -363.579323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7693 -4.8247 -0.0000 5.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0629 -66.5619 -55.5788 6.3694 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.496668340 Eh

alpha-alpha T2 = 0.6510510480e-01 E2 = -0.1781313036e+00
alpha-beta T2 = 0.3726523857e+00 E2 = -0.1095634651e+01
beta-beta T2 = 0.6510510480e-01 E2 = -0.1781313036e+00
ANorm 0.1225912964e+01
E2 -0.1451897258e+01
EUMP2 -0.36294856559853e+03
Energy Value Units
HF -361.4966683 Eh
MP2 -362.9485656 Eh
MP3 -362.9804444 Eh
MP4D -363.0177816 Eh
MP4DQ -362.9708072 Eh
MP4SDQ -362.9859595 Eh
CCSD -362.9837611 Eh
CCSD(T) -363.0650445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9505 -5.1885 -0.0000 5.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6446 -68.5280 -56.2126 7.0970 -0.0000 0.0000

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