GENERAL INFO

Title: 000289905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO
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: -673.893531940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8964 -0.3032 -1.1368 2.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2033 -94.3642 -90.8042 -2.9991 -3.9197 3.4812

JOB |

Energies

Energy Value Units
SCF Done: -673.893532165 Eh
Zero-point correction 0.300606 Eh
Thermal correction to Energy 0.314796 Eh
Thermal correction to Enthalpy 0.315741 Eh
Thermal correction to Gibbs Free Energy 0.258891 Eh
Sum of electronic and zero-point Energies -673.592926 Eh
Sum of electronic and thermal Energies -673.578736 Eh
Sum of electronic and thermal Enthalpies -673.577792 Eh
Sum of electronic and thermal Free Energies -673.634641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8988 0.2273 1.1503 2.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8744 -94.3264 -90.6758 2.6813 3.7517 3.5099

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