GENERAL INFO

Title: 000286051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27ClN4O
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: -1645.24582516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8146 -1.6074 -1.2042 9.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4803 -178.1675 -182.9187 -12.6622 -4.1724 -2.6431

JOB |

Energies

Energy Value Units
SCF Done: -1645.24610320 Eh
Zero-point correction 0.459516 Eh
Thermal correction to Energy 0.485758 Eh
Thermal correction to Enthalpy 0.486702 Eh
Thermal correction to Gibbs Free Energy 0.399725 Eh
Sum of electronic and zero-point Energies -1644.786587 Eh
Sum of electronic and thermal Energies -1644.760345 Eh
Sum of electronic and thermal Enthalpies -1644.759401 Eh
Sum of electronic and thermal Free Energies -1644.846378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7849 2.1309 -0.1344 9.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5453 -181.9887 -180.3277 -15.0682 -0.8859 3.1421

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