GENERAL INFO

Title: 000017053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 1
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: -767.273945461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9944 -0.9199 0.1631 1.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3860 -89.5575 -111.5888 -13.7736 -0.1443 -2.7196

JOB |

Energies

Energy Value Units
SCF Done: -767.273921192 Eh
Zero-point correction 0.321971 Eh
Thermal correction to Energy 0.339088 Eh
Thermal correction to Enthalpy 0.340033 Eh
Thermal correction to Gibbs Free Energy 0.275036 Eh
Sum of electronic and zero-point Energies -766.951950 Eh
Sum of electronic and thermal Energies -766.934833 Eh
Sum of electronic and thermal Enthalpies -766.933889 Eh
Sum of electronic and thermal Free Energies -766.998885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9796 -0.9313 0.1869 1.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2445 -89.9838 -111.4696 -14.1218 0.2030 -3.1135

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