GENERAL INFO

Title: 000293350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190661
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: -993.488604018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5889 -8.7911 1.1319 10.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7101 -132.5550 -139.4538 -0.5475 -7.4459 0.9534

JOB |

Energies

Energy Value Units
SCF Done: -993.488585549 Eh
Zero-point correction 0.325845 Eh
Thermal correction to Energy 0.345805 Eh
Thermal correction to Enthalpy 0.346750 Eh
Thermal correction to Gibbs Free Energy 0.274291 Eh
Sum of electronic and zero-point Energies -993.162741 Eh
Sum of electronic and thermal Energies -993.142780 Eh
Sum of electronic and thermal Enthalpies -993.141836 Eh
Sum of electronic and thermal Free Energies -993.214295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7035 8.7810 0.4076 10.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0450 -132.8549 -139.3098 -0.0451 6.8842 -0.8875

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