GENERAL INFO

Title: 000184409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112690
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: -877.920387668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9645 0.6646 -0.0496 3.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8652 -115.7571 -127.0819 8.7150 -0.5677 -0.4730

JOB |

Energies

Energy Value Units
SCF Done: -877.920382564 Eh
Zero-point correction 0.273774 Eh
Thermal correction to Energy 0.290151 Eh
Thermal correction to Enthalpy 0.291096 Eh
Thermal correction to Gibbs Free Energy 0.229651 Eh
Sum of electronic and zero-point Energies -877.646609 Eh
Sum of electronic and thermal Energies -877.630231 Eh
Sum of electronic and thermal Enthalpies -877.629287 Eh
Sum of electronic and thermal Free Energies -877.690731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9798 0.5944 0.0131 3.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1678 -116.2334 -127.1039 -7.8504 0.0227 0.0299

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