GENERAL INFO

Title: 000229618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141451
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: -801.734150089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1851 0.6000 -0.6555 0.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5855 -117.8008 -109.3736 4.5119 4.3826 -1.6493

JOB |

Energies

Energy Value Units
SCF Done: -801.734167173 Eh
Zero-point correction 0.257664 Eh
Thermal correction to Energy 0.274995 Eh
Thermal correction to Enthalpy 0.275939 Eh
Thermal correction to Gibbs Free Energy 0.211289 Eh
Sum of electronic and zero-point Energies -801.476503 Eh
Sum of electronic and thermal Energies -801.459172 Eh
Sum of electronic and thermal Enthalpies -801.458228 Eh
Sum of electronic and thermal Free Energies -801.522878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1456 -0.8095 0.3840 0.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4208 -109.1652 -118.3393 -4.2602 -3.4267 1.0695

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