GENERAL INFO

Title: 000010392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7631
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: -475.574748310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3828 2.1159 0.0006 2.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4780 -55.0358 -62.1034 2.8851 0.0086 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -475.574739991 Eh
Zero-point correction 0.129601 Eh
Thermal correction to Energy 0.138032 Eh
Thermal correction to Enthalpy 0.138976 Eh
Thermal correction to Gibbs Free Energy 0.095787 Eh
Sum of electronic and zero-point Energies -475.445139 Eh
Sum of electronic and thermal Energies -475.436708 Eh
Sum of electronic and thermal Enthalpies -475.435764 Eh
Sum of electronic and thermal Free Energies -475.478953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3405 -2.1231 0.0006 2.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2869 -55.1629 -62.1033 2.4867 -0.0083 0.0012

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