GENERAL INFO

Title: 000050680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 2
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: -844.848314772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1608 0.3894 -2.0950 4.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2762 -114.7815 -118.5053 1.9880 -6.4138 -1.5185

JOB |

Energies

Energy Value Units
SCF Done: -844.848324172 Eh
Zero-point correction 0.367968 Eh
Thermal correction to Energy 0.389216 Eh
Thermal correction to Enthalpy 0.390160 Eh
Thermal correction to Gibbs Free Energy 0.315483 Eh
Sum of electronic and zero-point Energies -844.480356 Eh
Sum of electronic and thermal Energies -844.459108 Eh
Sum of electronic and thermal Enthalpies -844.458164 Eh
Sum of electronic and thermal Free Energies -844.532842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1495 -0.5467 2.0825 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6922 -114.5731 -118.7390 -2.5357 6.8336 -1.2062

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