GENERAL INFO

Title: 000250479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -672.980995884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6202 5.3215 -0.1586 5.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6937 -104.2639 -90.7705 1.3888 2.6706 -1.3101

JOB |

Energies

Energy Value Units
SCF Done: -672.980944200 Eh
Zero-point correction 0.290384 Eh
Thermal correction to Energy 0.306713 Eh
Thermal correction to Enthalpy 0.307657 Eh
Thermal correction to Gibbs Free Energy 0.244677 Eh
Sum of electronic and zero-point Energies -672.690560 Eh
Sum of electronic and thermal Energies -672.674231 Eh
Sum of electronic and thermal Enthalpies -672.673287 Eh
Sum of electronic and thermal Free Energies -672.736268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2151 -4.8855 -2.3717 5.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7345 -105.0019 -93.1394 1.1090 -1.5777 -5.5618

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