GENERAL INFO

Title: 000112344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 3
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: -1029.38829461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9677 -2.0572 -1.5771 3.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3006 -132.8407 -131.1060 -13.6449 -5.6699 -2.8345

JOB |

Energies

Energy Value Units
SCF Done: -1029.38831471 Eh
Zero-point correction 0.300147 Eh
Thermal correction to Energy 0.320866 Eh
Thermal correction to Enthalpy 0.321810 Eh
Thermal correction to Gibbs Free Energy 0.248926 Eh
Sum of electronic and zero-point Energies -1029.088168 Eh
Sum of electronic and thermal Energies -1029.067449 Eh
Sum of electronic and thermal Enthalpies -1029.066505 Eh
Sum of electronic and thermal Free Energies -1029.139389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8747 1.8395 1.9216 3.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9372 -131.7878 -132.8322 12.8584 5.4682 -3.6834

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