GENERAL INFO

Title: 000100243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81664
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: -476.736908716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4549 7.3417 -1.2633 7.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3828 -57.2217 -61.6273 -4.1806 3.8341 4.5130

JOB |

Energies

Energy Value Units
SCF Done: -476.736916966 Eh
Zero-point correction 0.150606 Eh
Thermal correction to Energy 0.160258 Eh
Thermal correction to Enthalpy 0.161202 Eh
Thermal correction to Gibbs Free Energy 0.115480 Eh
Sum of electronic and zero-point Energies -476.586311 Eh
Sum of electronic and thermal Energies -476.576659 Eh
Sum of electronic and thermal Enthalpies -476.575715 Eh
Sum of electronic and thermal Free Energies -476.621437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2576 -7.2800 1.0597 7.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2645 -58.1714 -61.8223 2.7275 -1.7525 5.0540

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