GENERAL INFO

Title: 000144765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 3
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: -1226.78365492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0330 2.0172 3.6189 5.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9471 -168.8600 -163.9371 9.2554 17.0277 1.2030

JOB |

Energies

Energy Value Units
SCF Done: -1226.78366408 Eh
Zero-point correction 0.458305 Eh
Thermal correction to Energy 0.487761 Eh
Thermal correction to Enthalpy 0.488706 Eh
Thermal correction to Gibbs Free Energy 0.391501 Eh
Sum of electronic and zero-point Energies -1226.325359 Eh
Sum of electronic and thermal Energies -1226.295903 Eh
Sum of electronic and thermal Enthalpies -1226.294958 Eh
Sum of electronic and thermal Free Energies -1226.392163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9877 4.1868 -0.0264 5.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3124 -163.7663 -168.6971 19.9644 1.2766 0.5209

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