GENERAL INFO

Title: 000117115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 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: -1206.06982547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3191 1.7913 0.0588 3.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9393 -167.3350 -165.6661 16.6486 -2.3836 -4.3017

JOB |

Energies

Energy Value Units
SCF Done: -1206.06980876 Eh
Zero-point correction 0.386750 Eh
Thermal correction to Energy 0.410432 Eh
Thermal correction to Enthalpy 0.411376 Eh
Thermal correction to Gibbs Free Energy 0.331530 Eh
Sum of electronic and zero-point Energies -1205.683059 Eh
Sum of electronic and thermal Energies -1205.659377 Eh
Sum of electronic and thermal Enthalpies -1205.658433 Eh
Sum of electronic and thermal Free Energies -1205.738279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3192 -1.7892 0.1072 3.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2582 -166.8415 -166.1419 17.0629 1.0554 4.2111

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