GENERAL INFO

Title: 000063227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 1
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: -877.910641088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2989 -0.9850 2.4974 5.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8707 -105.7488 -123.5374 -1.9740 -8.3176 -4.8700

JOB |

Energies

Energy Value Units
SCF Done: -877.910662005 Eh
Zero-point correction 0.274193 Eh
Thermal correction to Energy 0.290106 Eh
Thermal correction to Enthalpy 0.291050 Eh
Thermal correction to Gibbs Free Energy 0.230387 Eh
Sum of electronic and zero-point Energies -877.636469 Eh
Sum of electronic and thermal Energies -877.620556 Eh
Sum of electronic and thermal Enthalpies -877.619612 Eh
Sum of electronic and thermal Free Energies -877.680275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4828 -1.4704 1.8518 5.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0677 -104.5984 -123.2131 -0.2916 -7.8681 -0.7084

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