GENERAL INFO

Title: 000038636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 3 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: -1132.95753346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2879 -0.7409 0.5200 0.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1318 -151.9218 -159.0767 2.8463 -5.9299 4.5157

JOB |

Energies

Energy Value Units
SCF Done: -1132.95756702 Eh
Zero-point correction 0.491925 Eh
Thermal correction to Energy 0.519742 Eh
Thermal correction to Enthalpy 0.520686 Eh
Thermal correction to Gibbs Free Energy 0.431762 Eh
Sum of electronic and zero-point Energies -1132.465642 Eh
Sum of electronic and thermal Energies -1132.437825 Eh
Sum of electronic and thermal Enthalpies -1132.436881 Eh
Sum of electronic and thermal Free Energies -1132.525805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2455 0.7237 0.5633 0.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9826 -151.7986 -159.4336 3.0119 5.9410 -4.3669

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