GENERAL INFO

Title: 000015197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12629
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: -475.454565657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3528 -0.8816 -0.1835 6.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8199 -52.1946 -59.4446 -8.8144 0.1103 0.3221

JOB |

Energies

Energy Value Units
SCF Done: -475.454559196 Eh
Zero-point correction 0.126492 Eh
Thermal correction to Energy 0.135445 Eh
Thermal correction to Enthalpy 0.136390 Eh
Thermal correction to Gibbs Free Energy 0.092444 Eh
Sum of electronic and zero-point Energies -475.328067 Eh
Sum of electronic and thermal Energies -475.319114 Eh
Sum of electronic and thermal Enthalpies -475.318170 Eh
Sum of electronic and thermal Free Energies -475.362115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3326 -1.0336 -0.0014 6.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2082 -51.9165 -59.4442 7.9847 -0.0521 0.0034

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