GENERAL INFO

Title: 000124841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -971.651458854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1737 -0.6766 0.0011 9.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4916 -86.1853 -135.4591 -15.7608 -0.0071 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -971.651457299 Eh
Zero-point correction 0.307322 Eh
Thermal correction to Energy 0.324712 Eh
Thermal correction to Enthalpy 0.325656 Eh
Thermal correction to Gibbs Free Energy 0.261162 Eh
Sum of electronic and zero-point Energies -971.344135 Eh
Sum of electronic and thermal Energies -971.326745 Eh
Sum of electronic and thermal Enthalpies -971.325801 Eh
Sum of electronic and thermal Free Energies -971.390295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8495 0.8243 0.0019 8.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9082 -85.9397 -135.4591 -15.7095 0.0086 -0.0030

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