GENERAL INFO

Title: 000151362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94424
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: -476.725253338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7766 0.8946 -0.4201 1.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7101 -43.9093 -59.6674 -8.4142 1.8146 -3.4267

JOB |

Energies

Energy Value Units
SCF Done: -476.725286454 Eh
Zero-point correction 0.150107 Eh
Thermal correction to Energy 0.159889 Eh
Thermal correction to Enthalpy 0.160833 Eh
Thermal correction to Gibbs Free Energy 0.115685 Eh
Sum of electronic and zero-point Energies -476.575180 Eh
Sum of electronic and thermal Energies -476.565398 Eh
Sum of electronic and thermal Enthalpies -476.564454 Eh
Sum of electronic and thermal Free Energies -476.609601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7136 0.9727 0.3524 1.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6401 -44.1558 -60.3696 9.8961 1.4540 1.0332

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