GENERAL INFO

Title: 000213589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O
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: -1130.63099265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0546 -1.3714 -1.1030 4.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6127 -152.4759 -163.2421 -30.7463 -12.8247 -4.7790

JOB |

Energies

Energy Value Units
SCF Done: -1130.63099111 Eh
Zero-point correction 0.453633 Eh
Thermal correction to Energy 0.477829 Eh
Thermal correction to Enthalpy 0.478773 Eh
Thermal correction to Gibbs Free Energy 0.395278 Eh
Sum of electronic and zero-point Energies -1130.177358 Eh
Sum of electronic and thermal Energies -1130.153162 Eh
Sum of electronic and thermal Enthalpies -1130.152218 Eh
Sum of electronic and thermal Free Energies -1130.235713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0350 1.4099 -1.1262 4.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6061 -152.8797 -163.4458 -30.2447 13.0423 4.8713

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