GENERAL INFO

Title: 000003245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 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: -1192.06340100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0562 2.7817 -0.1029 3.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8536 -168.4356 -164.1237 -22.9202 6.5611 -1.7201

JOB |

Energies

Energy Value Units
SCF Done: -1192.06335683 Eh
Zero-point correction 0.509774 Eh
Thermal correction to Energy 0.537694 Eh
Thermal correction to Enthalpy 0.538638 Eh
Thermal correction to Gibbs Free Energy 0.445765 Eh
Sum of electronic and zero-point Energies -1191.553583 Eh
Sum of electronic and thermal Energies -1191.525663 Eh
Sum of electronic and thermal Enthalpies -1191.524719 Eh
Sum of electronic and thermal Free Energies -1191.617591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0797 2.7647 -0.0916 3.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4504 -167.7076 -164.3864 23.4520 4.8136 2.2214

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