GENERAL INFO

Title: 000028509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -839.810557718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1515 6.7586 -0.7963 6.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0351 -116.7373 -123.9642 -26.0308 -4.3110 -10.4084

JOB |

Energies

Energy Value Units
SCF Done: -839.810530955 Eh
Zero-point correction 0.264862 Eh
Thermal correction to Energy 0.280972 Eh
Thermal correction to Enthalpy 0.281916 Eh
Thermal correction to Gibbs Free Energy 0.220069 Eh
Sum of electronic and zero-point Energies -839.545669 Eh
Sum of electronic and thermal Energies -839.529559 Eh
Sum of electronic and thermal Enthalpies -839.528615 Eh
Sum of electronic and thermal Free Energies -839.590462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4385 -6.6139 1.5478 6.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3085 -122.0466 -121.5962 26.7228 1.5717 -9.3921

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