GENERAL INFO

Title: 000123723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 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: -1169.15419293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0337 1.1060 1.5567 2.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6693 -159.0976 -152.3669 0.3434 -1.4508 1.2888

JOB |

Energies

Energy Value Units
SCF Done: -1169.15418377 Eh
Zero-point correction 0.404424 Eh
Thermal correction to Energy 0.428368 Eh
Thermal correction to Enthalpy 0.429312 Eh
Thermal correction to Gibbs Free Energy 0.345888 Eh
Sum of electronic and zero-point Energies -1168.749760 Eh
Sum of electronic and thermal Energies -1168.725816 Eh
Sum of electronic and thermal Enthalpies -1168.724872 Eh
Sum of electronic and thermal Free Energies -1168.808296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0169 0.5123 1.8491 2.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1411 -159.1626 -152.5202 0.7966 -0.6138 -1.1562

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