GENERAL INFO

Title: 000004640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 3 O 2
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: -1206.90433971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4374 -2.8522 -0.7533 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7430 -152.0553 -162.0452 8.4343 -2.2964 3.4952

JOB |

Energies

Energy Value Units
SCF Done: -1206.90430668 Eh
Zero-point correction 0.476125 Eh
Thermal correction to Energy 0.503643 Eh
Thermal correction to Enthalpy 0.504587 Eh
Thermal correction to Gibbs Free Energy 0.414821 Eh
Sum of electronic and zero-point Energies -1206.428182 Eh
Sum of electronic and thermal Energies -1206.400664 Eh
Sum of electronic and thermal Enthalpies -1206.399720 Eh
Sum of electronic and thermal Free Energies -1206.489486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4057 2.9141 0.6040 3.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2324 -151.5863 -162.3911 -7.8857 2.8211 2.8998

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