GENERAL INFO

Title: 000199188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -476.722764468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1804 2.0032 0.4144 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9104 -65.2863 -57.3633 -3.1502 -0.5152 0.7864

JOB |

Energies

Energy Value Units
SCF Done: -476.722799905 Eh
Zero-point correction 0.148941 Eh
Thermal correction to Energy 0.158929 Eh
Thermal correction to Enthalpy 0.159873 Eh
Thermal correction to Gibbs Free Energy 0.113475 Eh
Sum of electronic and zero-point Energies -476.573859 Eh
Sum of electronic and thermal Energies -476.563871 Eh
Sum of electronic and thermal Enthalpies -476.562927 Eh
Sum of electronic and thermal Free Energies -476.609325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3228 1.6777 0.8536 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4249 -64.7889 -57.4022 -3.6904 -1.3870 -1.0623

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