GENERAL INFO

Title: 000227336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.834532884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2656 0.7919 2.1202 2.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0365 -106.9923 -112.8158 5.4045 -0.1523 8.0772

JOB |

Energies

Energy Value Units
SCF Done: -839.834512423 Eh
Zero-point correction 0.266316 Eh
Thermal correction to Energy 0.282495 Eh
Thermal correction to Enthalpy 0.283439 Eh
Thermal correction to Gibbs Free Energy 0.220243 Eh
Sum of electronic and zero-point Energies -839.568196 Eh
Sum of electronic and thermal Energies -839.552018 Eh
Sum of electronic and thermal Enthalpies -839.551074 Eh
Sum of electronic and thermal Free Energies -839.614269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9187 1.6837 1.7457 2.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0892 -104.2546 -117.4460 4.2879 -1.1631 4.7275

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