GENERAL INFO

Title: 000052489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 16 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: -1448.99871688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8023 -2.2414 -2.8556 3.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1805 -185.2700 -192.5663 15.0720 -6.3918 7.1559

JOB |

Energies

Energy Value Units
SCF Done: -1448.99878570 Eh
Zero-point correction 0.377358 Eh
Thermal correction to Energy 0.401556 Eh
Thermal correction to Enthalpy 0.402500 Eh
Thermal correction to Gibbs Free Energy 0.323524 Eh
Sum of electronic and zero-point Energies -1448.621427 Eh
Sum of electronic and thermal Energies -1448.597229 Eh
Sum of electronic and thermal Enthalpies -1448.596285 Eh
Sum of electronic and thermal Free Energies -1448.675262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5448 -3.6331 -0.5775 3.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6946 -180.5356 -197.4742 4.8342 -15.3163 -3.8181

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