GENERAL INFO

Title: 000018098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -475.516864330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8962 -0.3160 -0.5367 1.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6853 -71.0989 -56.1441 -4.3600 -1.7453 0.2319

JOB |

Energies

Energy Value Units
SCF Done: -475.516857523 Eh
Zero-point correction 0.126257 Eh
Thermal correction to Energy 0.135564 Eh
Thermal correction to Enthalpy 0.136508 Eh
Thermal correction to Gibbs Free Energy 0.090689 Eh
Sum of electronic and zero-point Energies -475.390601 Eh
Sum of electronic and thermal Energies -475.381294 Eh
Sum of electronic and thermal Enthalpies -475.380350 Eh
Sum of electronic and thermal Free Energies -475.426168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8962 0.3098 -0.5404 1.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5968 -71.0819 -56.1371 -4.4031 1.8377 -0.0116

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