GENERAL INFO

Title: 000211169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H30N4
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: -1188.02733501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1191 -0.1900 -2.6466 2.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8543 -163.5605 -158.7824 1.7449 0.8600 10.6869

JOB |

Energies

Energy Value Units
SCF Done: -1188.02737248 Eh
Zero-point correction 0.500565 Eh
Thermal correction to Energy 0.526185 Eh
Thermal correction to Enthalpy 0.527129 Eh
Thermal correction to Gibbs Free Energy 0.441426 Eh
Sum of electronic and zero-point Energies -1187.526807 Eh
Sum of electronic and thermal Energies -1187.501187 Eh
Sum of electronic and thermal Enthalpies -1187.500243 Eh
Sum of electronic and thermal Free Energies -1187.585946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4358 -1.0601 -2.6420 2.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8244 -158.6047 -164.1134 1.3552 -2.7663 9.0515

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