GENERAL INFO

Title: 000268956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H31N3
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: -1095.90773961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9208 2.6914 3.1256 5.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5023 -160.0098 -168.9826 -13.2361 1.3077 -4.4215

JOB |

Energies

Energy Value Units
SCF Done: -1095.90769920 Eh
Zero-point correction 0.494750 Eh
Thermal correction to Energy 0.521935 Eh
Thermal correction to Enthalpy 0.522879 Eh
Thermal correction to Gibbs Free Energy 0.433394 Eh
Sum of electronic and zero-point Energies -1095.412950 Eh
Sum of electronic and thermal Energies -1095.385764 Eh
Sum of electronic and thermal Enthalpies -1095.384820 Eh
Sum of electronic and thermal Free Energies -1095.474305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8034 2.6360 -3.3124 5.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6290 -159.9532 -169.3620 13.8657 0.5779 5.0446

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