GENERAL INFO

Title: 000102036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 N 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: -1043.00472660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4638 -2.3682 -0.0872 2.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6287 -150.2253 -157.5414 2.7753 2.1368 -2.5895

JOB |

Energies

Energy Value Units
SCF Done: -1043.00470449 Eh
Zero-point correction 0.524813 Eh
Thermal correction to Energy 0.551177 Eh
Thermal correction to Enthalpy 0.552122 Eh
Thermal correction to Gibbs Free Energy 0.464193 Eh
Sum of electronic and zero-point Energies -1042.479891 Eh
Sum of electronic and thermal Energies -1042.453527 Eh
Sum of electronic and thermal Enthalpies -1042.452583 Eh
Sum of electronic and thermal Free Energies -1042.540511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4894 -2.3622 -0.1060 2.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4114 -150.6700 -157.7962 2.6630 2.0407 -2.7700

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