GENERAL INFO

Title: 000065052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38696
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: -475.566450617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7649 5.2835 -0.0192 5.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3245 -49.9427 -62.1770 -4.8422 0.0867 0.0377

JOB |

Energies

Energy Value Units
SCF Done: -475.566446858 Eh
Zero-point correction 0.128606 Eh
Thermal correction to Energy 0.136599 Eh
Thermal correction to Enthalpy 0.137543 Eh
Thermal correction to Gibbs Free Energy 0.096046 Eh
Sum of electronic and zero-point Energies -475.437841 Eh
Sum of electronic and thermal Energies -475.429848 Eh
Sum of electronic and thermal Enthalpies -475.428904 Eh
Sum of electronic and thermal Free Energies -475.470400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7127 5.3006 -0.0201 5.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1831 -50.5190 -62.1770 -4.8914 0.0869 0.0342

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