GENERAL INFO

Title: 000286135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O2
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: -991.107601262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2360 -2.0588 -0.0839 3.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1323 -129.3281 -136.2490 16.1294 -1.0888 -0.9163

JOB |

Energies

Energy Value Units
SCF Done: -991.107594523 Eh
Zero-point correction 0.282715 Eh
Thermal correction to Energy 0.299585 Eh
Thermal correction to Enthalpy 0.300529 Eh
Thermal correction to Gibbs Free Energy 0.238295 Eh
Sum of electronic and zero-point Energies -990.824880 Eh
Sum of electronic and thermal Energies -990.808010 Eh
Sum of electronic and thermal Enthalpies -990.807066 Eh
Sum of electronic and thermal Free Energies -990.869299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1852 2.1376 0.0501 3.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7117 -130.2751 -136.2327 -15.6029 1.2262 -0.9500

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