GENERAL INFO

Title: 000071668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -437.420842141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5269 -0.9024 0.2373 4.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2876 -50.6655 -54.4871 13.4576 -5.3990 -1.3485

JOB |

Energies

Energy Value Units
SCF Done: -437.420852516 Eh
Zero-point correction 0.121956 Eh
Thermal correction to Energy 0.130083 Eh
Thermal correction to Enthalpy 0.131027 Eh
Thermal correction to Gibbs Free Energy 0.087860 Eh
Sum of electronic and zero-point Energies -437.298897 Eh
Sum of electronic and thermal Energies -437.290770 Eh
Sum of electronic and thermal Enthalpies -437.289825 Eh
Sum of electronic and thermal Free Energies -437.332992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6014 0.4322 0.0558 4.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2787 -47.1016 -54.9312 -14.3169 0.1420 -0.0058

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