GENERAL INFO

Title: 000212535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -557.755136096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4653 -3.5442 -0.8284 8.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6874 -69.6107 -70.5294 -7.9236 5.7459 1.6968

JOB |

Energies

Energy Value Units
SCF Done: -557.755110312 Eh
Zero-point correction 0.249496 Eh
Thermal correction to Energy 0.262604 Eh
Thermal correction to Enthalpy 0.263549 Eh
Thermal correction to Gibbs Free Energy 0.210051 Eh
Sum of electronic and zero-point Energies -557.505614 Eh
Sum of electronic and thermal Energies -557.492506 Eh
Sum of electronic and thermal Enthalpies -557.491562 Eh
Sum of electronic and thermal Free Energies -557.545060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8255 3.6279 0.0250 7.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3585 -67.8250 -73.5672 -3.8487 0.0256 -0.0704

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