GENERAL INFO

Title: 000011981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6763
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: -475.472165287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8972 0.0968 -0.2060 4.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1104 -51.3686 -59.5030 12.3500 0.2990 -0.3111

JOB |

Energies

Energy Value Units
SCF Done: -475.472143399 Eh
Zero-point correction 0.125610 Eh
Thermal correction to Energy 0.134913 Eh
Thermal correction to Enthalpy 0.135858 Eh
Thermal correction to Gibbs Free Energy 0.091081 Eh
Sum of electronic and zero-point Energies -475.346533 Eh
Sum of electronic and thermal Energies -475.337230 Eh
Sum of electronic and thermal Enthalpies -475.336286 Eh
Sum of electronic and thermal Free Energies -475.381062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8849 -0.4126 0.0434 4.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7060 -49.8418 -59.4865 -11.3710 0.0102 0.0779

Report data Creative Commons License
This HTML file Creative Commons License