GENERAL INFO

Title: 000016159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 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: -1210.76086686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6916 1.5515 0.1717 4.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1130 -163.2769 -159.5708 0.3432 3.0127 -5.4337

JOB |

Energies

Energy Value Units
SCF Done: -1210.76094903 Eh
Zero-point correction 0.478686 Eh
Thermal correction to Energy 0.504185 Eh
Thermal correction to Enthalpy 0.505130 Eh
Thermal correction to Gibbs Free Energy 0.419669 Eh
Sum of electronic and zero-point Energies -1210.282263 Eh
Sum of electronic and thermal Energies -1210.256764 Eh
Sum of electronic and thermal Enthalpies -1210.255819 Eh
Sum of electronic and thermal Free Energies -1210.341280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6098 1.5657 -0.7665 4.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3284 -159.2612 -163.8087 1.1276 3.2260 5.0299

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