GENERAL INFO

Title: 000064023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -801.794259090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5993 -0.4626 0.8367 1.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9310 -110.5346 -114.4113 -4.4683 3.5628 6.1966

JOB |

Energies

Energy Value Units
SCF Done: -801.794275887 Eh
Zero-point correction 0.260244 Eh
Thermal correction to Energy 0.275733 Eh
Thermal correction to Enthalpy 0.276677 Eh
Thermal correction to Gibbs Free Energy 0.216917 Eh
Sum of electronic and zero-point Energies -801.534032 Eh
Sum of electronic and thermal Energies -801.518543 Eh
Sum of electronic and thermal Enthalpies -801.517599 Eh
Sum of electronic and thermal Free Energies -801.577359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5924 -0.4906 0.8256 1.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3172 -109.9405 -114.6439 -5.5283 3.2797 6.0864

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