GENERAL INFO

Title: 000007151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3019
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: -475.537146648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6246 -0.5773 -0.0003 0.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4149 -62.3842 -59.0191 12.4319 0.0001 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -475.537147059 Eh
Zero-point correction 0.127835 Eh
Thermal correction to Energy 0.136883 Eh
Thermal correction to Enthalpy 0.137827 Eh
Thermal correction to Gibbs Free Energy 0.092949 Eh
Sum of electronic and zero-point Energies -475.409312 Eh
Sum of electronic and thermal Energies -475.400264 Eh
Sum of electronic and thermal Enthalpies -475.399320 Eh
Sum of electronic and thermal Free Energies -475.444199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6092 0.5935 0.0003 0.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9284 -63.0103 -59.0192 -12.0346 -0.0003 -0.0011

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