GENERAL INFO

Title: 000252479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2
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: -476.673783418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6898 0.8698 0.3144 5.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1989 -51.3932 -61.0416 -6.6535 0.7249 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -476.673774934 Eh
Zero-point correction 0.149919 Eh
Thermal correction to Energy 0.159238 Eh
Thermal correction to Enthalpy 0.160183 Eh
Thermal correction to Gibbs Free Energy 0.115158 Eh
Sum of electronic and zero-point Energies -476.523856 Eh
Sum of electronic and thermal Energies -476.514537 Eh
Sum of electronic and thermal Enthalpies -476.513592 Eh
Sum of electronic and thermal Free Energies -476.558617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7017 -0.8478 0.0016 5.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3315 -51.4412 -61.0095 6.5895 -0.0026 0.0011

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