GENERAL INFO

Title: 000227793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.774193950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4692 2.2505 1.0157 2.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7328 -94.9008 -111.6404 8.3707 -8.3819 -8.0755

JOB |

Energies

Energy Value Units
SCF Done: -801.774172778 Eh
Zero-point correction 0.259986 Eh
Thermal correction to Energy 0.275816 Eh
Thermal correction to Enthalpy 0.276760 Eh
Thermal correction to Gibbs Free Energy 0.216713 Eh
Sum of electronic and zero-point Energies -801.514187 Eh
Sum of electronic and thermal Energies -801.498357 Eh
Sum of electronic and thermal Enthalpies -801.497413 Eh
Sum of electronic and thermal Free Energies -801.557460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4631 1.7247 -1.7720 2.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8832 -92.0008 -115.2116 -11.1867 -4.2034 0.1840

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