GENERAL INFO

Title: 000047832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 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: -1146.92342795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1515 1.5423 2.7944 3.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6536 -138.3719 -158.9071 4.3674 -5.2145 3.7902

JOB |

Energies

Energy Value Units
SCF Done: -1146.92345880 Eh
Zero-point correction 0.371443 Eh
Thermal correction to Energy 0.394483 Eh
Thermal correction to Enthalpy 0.395427 Eh
Thermal correction to Gibbs Free Energy 0.316738 Eh
Sum of electronic and zero-point Energies -1146.552016 Eh
Sum of electronic and thermal Energies -1146.528976 Eh
Sum of electronic and thermal Enthalpies -1146.528032 Eh
Sum of electronic and thermal Free Energies -1146.606721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9063 -2.3353 2.3931 3.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8016 -139.2407 -159.7986 6.3903 5.4729 -0.4152

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