GENERAL INFO

Title: 000056512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36428
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: -1169.05601761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1903 2.1655 3.6151 4.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9494 -153.4752 -159.0033 5.1149 0.2912 -2.3597

JOB |

Energies

Energy Value Units
SCF Done: -1169.05601384 Eh
Zero-point correction 0.403648 Eh
Thermal correction to Energy 0.426665 Eh
Thermal correction to Enthalpy 0.427609 Eh
Thermal correction to Gibbs Free Energy 0.347705 Eh
Sum of electronic and zero-point Energies -1168.652366 Eh
Sum of electronic and thermal Energies -1168.629349 Eh
Sum of electronic and thermal Enthalpies -1168.628405 Eh
Sum of electronic and thermal Free Energies -1168.708309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4282 -2.2554 -3.4712 4.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3666 -153.8559 -158.6087 -5.5484 -1.9635 -2.2385

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