GENERAL INFO

Title: 000075569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48955
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: -475.532197451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8215 -0.0743 0.0004 1.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3396 -60.4353 -59.1183 4.5114 -0.0012 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -475.532200397 Eh
Zero-point correction 0.127556 Eh
Thermal correction to Energy 0.136606 Eh
Thermal correction to Enthalpy 0.137550 Eh
Thermal correction to Gibbs Free Energy 0.092503 Eh
Sum of electronic and zero-point Energies -475.404644 Eh
Sum of electronic and thermal Energies -475.395594 Eh
Sum of electronic and thermal Enthalpies -475.394650 Eh
Sum of electronic and thermal Free Energies -475.439697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8221 0.0553 -0.0004 1.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8250 -60.5232 -59.1184 -4.3539 0.0022 0.0005

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