GENERAL INFO

Title: 000080023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 17 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: -1317.85054990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3991 -3.7703 0.2214 4.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6826 -158.2389 -184.3003 6.2012 1.6104 2.0259

JOB |

Energies

Energy Value Units
SCF Done: -1317.85057888 Eh
Zero-point correction 0.362470 Eh
Thermal correction to Energy 0.386105 Eh
Thermal correction to Enthalpy 0.387049 Eh
Thermal correction to Gibbs Free Energy 0.307203 Eh
Sum of electronic and zero-point Energies -1317.488109 Eh
Sum of electronic and thermal Energies -1317.464474 Eh
Sum of electronic and thermal Enthalpies -1317.463530 Eh
Sum of electronic and thermal Free Energies -1317.543376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4387 3.7604 0.1070 4.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8554 -158.1779 -184.1649 6.1793 -1.7123 -2.8603

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