GENERAL INFO

Title: 000081757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52750
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: -475.468453841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8514 -2.1511 0.0703 2.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4532 -71.9338 -56.8344 -7.0816 0.4663 1.5777

JOB |

Energies

Energy Value Units
SCF Done: -475.468449711 Eh
Zero-point correction 0.123313 Eh
Thermal correction to Energy 0.133966 Eh
Thermal correction to Enthalpy 0.134910 Eh
Thermal correction to Gibbs Free Energy 0.085403 Eh
Sum of electronic and zero-point Energies -475.345136 Eh
Sum of electronic and thermal Energies -475.334484 Eh
Sum of electronic and thermal Enthalpies -475.333540 Eh
Sum of electronic and thermal Free Energies -475.383047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7514 -2.1887 0.0436 2.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9909 -72.8149 -56.7924 -5.9234 0.1759 1.3762

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