GENERAL INFO

Title: 000081846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 N 1 O 2
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: -934.655999818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9315 -6.4453 -0.0006 6.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0289 -118.0701 -132.8322 -10.3063 -0.0011 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -934.656000148 Eh
Zero-point correction 0.245875 Eh
Thermal correction to Energy 0.261245 Eh
Thermal correction to Enthalpy 0.262189 Eh
Thermal correction to Gibbs Free Energy 0.203536 Eh
Sum of electronic and zero-point Energies -934.410126 Eh
Sum of electronic and thermal Energies -934.394755 Eh
Sum of electronic and thermal Enthalpies -934.393811 Eh
Sum of electronic and thermal Free Energies -934.452464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9361 -6.4446 -0.0006 6.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0510 -117.9479 -132.8323 -10.1771 -0.0012 -0.0047

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