GENERAL INFO

Title: 000004362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4982
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: -437.493482735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8244 -0.0028 -0.3938 0.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5072 -67.6392 -51.8285 0.0600 1.8954 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -437.493483590 Eh
Zero-point correction 0.121704 Eh
Thermal correction to Energy 0.130180 Eh
Thermal correction to Enthalpy 0.131124 Eh
Thermal correction to Gibbs Free Energy 0.087780 Eh
Sum of electronic and zero-point Energies -437.371780 Eh
Sum of electronic and thermal Energies -437.363303 Eh
Sum of electronic and thermal Enthalpies -437.362359 Eh
Sum of electronic and thermal Free Energies -437.405703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8210 0.0012 0.4010 0.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3679 -67.6393 -51.7999 -0.0084 -2.0226 0.0009

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