GENERAL INFO

Title: 000047821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31002
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: -1146.92416720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9210 2.7501 -0.7502 4.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0113 -148.1031 -154.9458 -5.4531 4.5094 -9.8109

JOB |

Energies

Energy Value Units
SCF Done: -1146.92414801 Eh
Zero-point correction 0.371532 Eh
Thermal correction to Energy 0.394541 Eh
Thermal correction to Enthalpy 0.395485 Eh
Thermal correction to Gibbs Free Energy 0.314661 Eh
Sum of electronic and zero-point Energies -1146.552616 Eh
Sum of electronic and thermal Energies -1146.529607 Eh
Sum of electronic and thermal Enthalpies -1146.528663 Eh
Sum of electronic and thermal Free Energies -1146.609487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5932 -3.1472 0.1613 4.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0310 -146.3581 -158.0756 7.0216 -4.6302 -7.5667

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