GENERAL INFO

Title: 000123574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -953.054819597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.2304 0.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4176 -138.5664 -130.9406 4.4681 0.0024 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -953.054822998 Eh
Zero-point correction 0.276919 Eh
Thermal correction to Energy 0.294759 Eh
Thermal correction to Enthalpy 0.295703 Eh
Thermal correction to Gibbs Free Energy 0.229006 Eh
Sum of electronic and zero-point Energies -952.777904 Eh
Sum of electronic and thermal Energies -952.760064 Eh
Sum of electronic and thermal Enthalpies -952.759120 Eh
Sum of electronic and thermal Free Energies -952.825817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.2304 0.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4815 -138.5023 -130.9273 4.8408 -0.0025 0.0119

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