GENERAL INFO

Title: 000070891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46760
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: -1042.97921247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0005 -1.2882 1.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2855 -146.7304 -159.1050 -1.8501 0.0003 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1042.97918204 Eh
Zero-point correction 0.524893 Eh
Thermal correction to Energy 0.550587 Eh
Thermal correction to Enthalpy 0.551531 Eh
Thermal correction to Gibbs Free Energy 0.465767 Eh
Sum of electronic and zero-point Energies -1042.454289 Eh
Sum of electronic and thermal Energies -1042.428595 Eh
Sum of electronic and thermal Enthalpies -1042.427651 Eh
Sum of electronic and thermal Free Energies -1042.513415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0002 1.2881 1.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1390 -146.8807 -159.0651 2.1621 -0.0003 0.0034

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