GENERAL INFO

Title: 000227173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O3
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: -1225.56978771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0833 -1.5621 1.6766 3.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8571 -160.6117 -169.7292 12.7687 18.0223 -10.9701

JOB |

Energies

Energy Value Units
SCF Done: -1225.56978488 Eh
Zero-point correction 0.436495 Eh
Thermal correction to Energy 0.464774 Eh
Thermal correction to Enthalpy 0.465718 Eh
Thermal correction to Gibbs Free Energy 0.372030 Eh
Sum of electronic and zero-point Energies -1225.133290 Eh
Sum of electronic and thermal Energies -1225.105011 Eh
Sum of electronic and thermal Enthalpies -1225.104066 Eh
Sum of electronic and thermal Free Energies -1225.197755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9829 -1.8115 1.5424 3.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3345 -161.9731 -153.2119 17.5983 2.4774 -0.5270

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