GENERAL INFO

Title: 000102477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -918.357734342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4068 -2.5559 1.4725 2.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6707 -125.5678 -125.2954 1.0058 -6.7756 -2.5188

JOB |

Energies

Energy Value Units
SCF Done: -918.357726605 Eh
Zero-point correction 0.323391 Eh
Thermal correction to Energy 0.342342 Eh
Thermal correction to Enthalpy 0.343287 Eh
Thermal correction to Gibbs Free Energy 0.272937 Eh
Sum of electronic and zero-point Energies -918.034335 Eh
Sum of electronic and thermal Energies -918.015384 Eh
Sum of electronic and thermal Enthalpies -918.014440 Eh
Sum of electronic and thermal Free Energies -918.084789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4991 2.5870 -1.3868 2.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3108 -124.9441 -125.9278 -0.9706 6.5332 -2.8716

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