GENERAL INFO

Title: 000213641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124597
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: -1130.62588409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2995 1.6467 0.2975 4.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0456 -154.6104 -157.0349 26.2830 -12.9347 -2.8260

JOB |

Energies

Energy Value Units
SCF Done: -1130.62587999 Eh
Zero-point correction 0.452572 Eh
Thermal correction to Energy 0.477258 Eh
Thermal correction to Enthalpy 0.478202 Eh
Thermal correction to Gibbs Free Energy 0.393569 Eh
Sum of electronic and zero-point Energies -1130.173308 Eh
Sum of electronic and thermal Energies -1130.148622 Eh
Sum of electronic and thermal Enthalpies -1130.147678 Eh
Sum of electronic and thermal Free Energies -1130.232311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2766 1.7042 -0.3019 4.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3033 -155.0221 -157.2436 -26.1308 -12.4623 2.5075

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