GENERAL INFO

Title: 000153919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 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: -1150.48059475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3087 1.7118 3.6204 5.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3324 -150.5679 -164.5868 4.1820 -14.9551 1.0017

JOB |

Energies

Energy Value Units
SCF Done: -1150.48061487 Eh
Zero-point correction 0.439096 Eh
Thermal correction to Energy 0.464087 Eh
Thermal correction to Enthalpy 0.465031 Eh
Thermal correction to Gibbs Free Energy 0.384078 Eh
Sum of electronic and zero-point Energies -1150.041519 Eh
Sum of electronic and thermal Energies -1150.016528 Eh
Sum of electronic and thermal Enthalpies -1150.015584 Eh
Sum of electronic and thermal Free Energies -1150.096537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3504 -1.4317 3.6917 5.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1132 -150.8925 -163.9431 5.4766 13.9924 -1.8470

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