GENERAL INFO

Title: 000156180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 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: -984.535695681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5272 -0.4978 -1.9848 2.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1851 -129.5695 -146.2391 11.5645 15.7117 0.9136

JOB |

Energies

Energy Value Units
SCF Done: -984.535669786 Eh
Zero-point correction 0.465548 Eh
Thermal correction to Energy 0.492160 Eh
Thermal correction to Enthalpy 0.493104 Eh
Thermal correction to Gibbs Free Energy 0.404665 Eh
Sum of electronic and zero-point Energies -984.070122 Eh
Sum of electronic and thermal Energies -984.043510 Eh
Sum of electronic and thermal Enthalpies -984.042565 Eh
Sum of electronic and thermal Free Energies -984.131005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5614 -0.4786 -1.9806 2.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6968 -131.0235 -146.1554 13.1946 15.5334 -0.0581

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