GENERAL INFO

Title: 000013858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 1
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: -362.292108460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1103 -2.0682 -0.1514 4.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1011 -42.5762 -49.5402 7.2179 0.3190 0.0995

JOB |

Energies

Energy Value Units
SCF Done: -362.292104353 Eh
Zero-point correction 0.117872 Eh
Thermal correction to Energy 0.124930 Eh
Thermal correction to Enthalpy 0.125874 Eh
Thermal correction to Gibbs Free Energy 0.086172 Eh
Sum of electronic and zero-point Energies -362.174232 Eh
Sum of electronic and thermal Energies -362.167174 Eh
Sum of electronic and thermal Enthalpies -362.166230 Eh
Sum of electronic and thermal Free Energies -362.205932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9973 2.2840 0.0001 4.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6201 -43.1879 -49.5362 -7.5184 0.0009 -0.0003

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