GENERAL INFO

Title: 000292309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O
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: -840.998373235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6699 -4.4057 2.5593 6.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0495 -123.1737 -109.7260 3.5157 -4.8782 7.7608

JOB |

Energies

Energy Value Units
SCF Done: -840.998400465 Eh
Zero-point correction 0.287482 Eh
Thermal correction to Energy 0.304651 Eh
Thermal correction to Enthalpy 0.305595 Eh
Thermal correction to Gibbs Free Energy 0.240545 Eh
Sum of electronic and zero-point Energies -840.710919 Eh
Sum of electronic and thermal Energies -840.693749 Eh
Sum of electronic and thermal Enthalpies -840.692805 Eh
Sum of electronic and thermal Free Energies -840.757855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2824 -3.7638 2.6302 6.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6259 -121.0011 -110.2453 4.7290 -6.1359 7.5285

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