GENERAL INFO

Title: 000217414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133757
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: -673.899244913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9262 0.4001 0.6502 2.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8182 -97.6714 -94.4312 2.3801 8.5555 -1.0120

JOB |

Energies

Energy Value Units
SCF Done: -673.899297233 Eh
Zero-point correction 0.296959 Eh
Thermal correction to Energy 0.312728 Eh
Thermal correction to Enthalpy 0.313672 Eh
Thermal correction to Gibbs Free Energy 0.253483 Eh
Sum of electronic and zero-point Energies -673.602338 Eh
Sum of electronic and thermal Energies -673.586569 Eh
Sum of electronic and thermal Enthalpies -673.585625 Eh
Sum of electronic and thermal Free Energies -673.645814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0108 -0.0530 0.4966 2.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3456 -97.9627 -96.0733 0.3177 -7.8373 2.6538

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