GENERAL INFO

Title: 000288839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2
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: -749.098687594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6569 2.9005 -0.4730 3.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3630 -105.3671 -95.0638 -3.0740 1.5165 0.3683

JOB |

Energies

Energy Value Units
SCF Done: -749.098700867 Eh
Zero-point correction 0.304462 Eh
Thermal correction to Energy 0.320659 Eh
Thermal correction to Enthalpy 0.321604 Eh
Thermal correction to Gibbs Free Energy 0.257492 Eh
Sum of electronic and zero-point Energies -748.794239 Eh
Sum of electronic and thermal Energies -748.778041 Eh
Sum of electronic and thermal Enthalpies -748.777097 Eh
Sum of electronic and thermal Free Energies -748.841209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6616 -2.8840 -0.5599 3.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6048 -105.4170 -95.0865 -2.4700 -1.5058 -0.6637

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