GENERAL INFO

Title: 000072027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1002.52707325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3255 -2.9799 0.9257 4.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1412 -149.0951 -145.9926 -2.8317 -0.7219 -5.3602

JOB |

Energies

Energy Value Units
SCF Done: -1002.52703169 Eh
Zero-point correction 0.470743 Eh
Thermal correction to Energy 0.496691 Eh
Thermal correction to Enthalpy 0.497635 Eh
Thermal correction to Gibbs Free Energy 0.411842 Eh
Sum of electronic and zero-point Energies -1002.056288 Eh
Sum of electronic and thermal Energies -1002.030340 Eh
Sum of electronic and thermal Enthalpies -1002.029396 Eh
Sum of electronic and thermal Free Energies -1002.115190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3109 3.0560 -0.7016 4.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8149 -144.4576 -151.0839 -2.0675 1.3290 4.4737

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