GENERAL INFO

Title: 000054573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1075.50751812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2357 -1.1784 0.0798 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0069 -135.2762 -149.8008 0.5457 -0.0243 -0.9830

JOB |

Energies

Energy Value Units
SCF Done: -1075.50748662 Eh
Zero-point correction 0.447794 Eh
Thermal correction to Energy 0.472781 Eh
Thermal correction to Enthalpy 0.473725 Eh
Thermal correction to Gibbs Free Energy 0.389061 Eh
Sum of electronic and zero-point Energies -1075.059693 Eh
Sum of electronic and thermal Energies -1075.034706 Eh
Sum of electronic and thermal Enthalpies -1075.033761 Eh
Sum of electronic and thermal Free Energies -1075.118426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2006 1.2158 0.0520 1.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5971 -135.2425 -149.8520 1.2563 0.0211 0.4618

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