GENERAL INFO

Title: 000295322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O2
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: -993.510973614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5519 -5.4547 -0.0894 5.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1979 -120.1861 -143.6235 -10.2811 -0.6403 0.4974

JOB |

Energies

Energy Value Units
SCF Done: -993.511004885 Eh
Zero-point correction 0.327273 Eh
Thermal correction to Energy 0.347419 Eh
Thermal correction to Enthalpy 0.348364 Eh
Thermal correction to Gibbs Free Energy 0.276824 Eh
Sum of electronic and zero-point Energies -993.183732 Eh
Sum of electronic and thermal Energies -993.163586 Eh
Sum of electronic and thermal Enthalpies -993.162641 Eh
Sum of electronic and thermal Free Energies -993.234181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6981 5.4117 0.0098 5.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9262 -121.2934 -143.6410 9.4398 0.0073 -0.0468

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