GENERAL INFO

Title: 000245744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152200
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: -801.747067876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3580 4.5026 -1.9984 5.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2864 -111.7006 -114.5377 -7.2977 1.8142 5.4346

JOB |

Energies

Energy Value Units
SCF Done: -801.747069054 Eh
Zero-point correction 0.259771 Eh
Thermal correction to Energy 0.275467 Eh
Thermal correction to Enthalpy 0.276411 Eh
Thermal correction to Gibbs Free Energy 0.216094 Eh
Sum of electronic and zero-point Energies -801.487298 Eh
Sum of electronic and thermal Energies -801.471602 Eh
Sum of electronic and thermal Enthalpies -801.470658 Eh
Sum of electronic and thermal Free Energies -801.530975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4145 -4.5298 1.8345 5.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3993 -112.1032 -114.1834 7.6253 -1.6542 5.5807

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