GENERAL INFO

Title: 000226076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO2
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: -477.854876863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4442 -0.6690 -0.6677 4.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1461 -58.1387 -60.0888 2.7097 0.7452 2.1535

JOB |

Energies

Energy Value Units
SCF Done: -477.854867353 Eh
Zero-point correction 0.175555 Eh
Thermal correction to Energy 0.183861 Eh
Thermal correction to Enthalpy 0.184805 Eh
Thermal correction to Gibbs Free Energy 0.141786 Eh
Sum of electronic and zero-point Energies -477.679313 Eh
Sum of electronic and thermal Energies -477.671006 Eh
Sum of electronic and thermal Enthalpies -477.670062 Eh
Sum of electronic and thermal Free Energies -477.713081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4684 0.2425 -0.7887 4.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5008 -61.0504 -56.8846 0.8023 1.8415 1.3128

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