GENERAL INFO

Title: 000101250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 1 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: -861.849855493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4392 -3.1451 -1.6928 3.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0469 -119.6257 -117.6834 -0.8984 -5.0143 -2.9503

JOB |

Energies

Energy Value Units
SCF Done: -861.849860680 Eh
Zero-point correction 0.283030 Eh
Thermal correction to Energy 0.299905 Eh
Thermal correction to Enthalpy 0.300849 Eh
Thermal correction to Gibbs Free Energy 0.236927 Eh
Sum of electronic and zero-point Energies -861.566831 Eh
Sum of electronic and thermal Energies -861.549956 Eh
Sum of electronic and thermal Enthalpies -861.549012 Eh
Sum of electronic and thermal Free Energies -861.612934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0891 3.5124 1.1430 3.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3012 -120.9737 -117.0787 0.4391 3.6328 -2.5732

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