GENERAL INFO

Title: 000141781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -401.573907027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8884 0.9964 0.1812 4.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0645 -47.5243 -55.8038 -5.3013 -0.0606 0.1645

JOB |

Energies

Energy Value Units
SCF Done: -401.573901834 Eh
Zero-point correction 0.146284 Eh
Thermal correction to Energy 0.154629 Eh
Thermal correction to Enthalpy 0.155573 Eh
Thermal correction to Gibbs Free Energy 0.112882 Eh
Sum of electronic and zero-point Energies -401.427617 Eh
Sum of electronic and thermal Energies -401.419273 Eh
Sum of electronic and thermal Enthalpies -401.418329 Eh
Sum of electronic and thermal Free Energies -401.461020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8971 0.9788 -0.0017 4.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2392 -47.5726 -55.8146 -5.1868 -0.0057 -0.0051

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