GENERAL INFO

Title: 000260714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO2
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: -517.107059391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0063 -0.9384 -1.3308 4.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1465 -66.8867 -64.5405 -1.9291 -4.0671 1.8523

JOB |

Energies

Energy Value Units
SCF Done: -517.107080733 Eh
Zero-point correction 0.202540 Eh
Thermal correction to Energy 0.212347 Eh
Thermal correction to Enthalpy 0.213291 Eh
Thermal correction to Gibbs Free Energy 0.167188 Eh
Sum of electronic and zero-point Energies -516.904540 Eh
Sum of electronic and thermal Energies -516.894734 Eh
Sum of electronic and thermal Enthalpies -516.893790 Eh
Sum of electronic and thermal Free Energies -516.939893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0241 1.2294 0.9992 4.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3399 -66.3551 -64.9688 2.7707 3.3625 2.1421

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