GENERAL INFO

Title: 000137956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -517.225615557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1159 0.0762 -0.7578 1.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8926 -84.1999 -63.6695 1.0557 -2.8522 -0.5224

JOB |

Energies

Energy Value Units
SCF Done: -517.225604863 Eh
Zero-point correction 0.201046 Eh
Thermal correction to Energy 0.212861 Eh
Thermal correction to Enthalpy 0.213806 Eh
Thermal correction to Gibbs Free Energy 0.161113 Eh
Sum of electronic and zero-point Energies -517.024559 Eh
Sum of electronic and thermal Energies -517.012743 Eh
Sum of electronic and thermal Enthalpies -517.011799 Eh
Sum of electronic and thermal Free Energies -517.064492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1136 0.0582 0.7627 1.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6654 -84.2249 -63.6668 -0.7690 -2.9620 0.2598

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