GENERAL INFO

Title: 000133925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 N 1 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: -1128.54128454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7877 -2.7435 0.0075 8.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5513 -138.6829 -158.2718 -20.3580 0.0631 -0.0438

JOB |

Energies

Energy Value Units
SCF Done: -1128.54132813 Eh
Zero-point correction 0.338970 Eh
Thermal correction to Energy 0.359599 Eh
Thermal correction to Enthalpy 0.360544 Eh
Thermal correction to Gibbs Free Energy 0.289990 Eh
Sum of electronic and zero-point Energies -1128.202358 Eh
Sum of electronic and thermal Energies -1128.181729 Eh
Sum of electronic and thermal Enthalpies -1128.180785 Eh
Sum of electronic and thermal Free Energies -1128.251338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8296 2.6213 -0.0001 8.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3592 -137.8584 -158.2724 -19.0475 0.0137 -0.0589

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