GENERAL INFO

Title: 000096847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2 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: -991.050232745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5531 2.8095 -0.2879 3.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0695 -135.3976 -139.0717 -1.1835 2.9780 -1.5437

JOB |

Energies

Energy Value Units
SCF Done: -991.050225181 Eh
Zero-point correction 0.280822 Eh
Thermal correction to Energy 0.299156 Eh
Thermal correction to Enthalpy 0.300100 Eh
Thermal correction to Gibbs Free Energy 0.231557 Eh
Sum of electronic and zero-point Energies -990.769403 Eh
Sum of electronic and thermal Energies -990.751069 Eh
Sum of electronic and thermal Enthalpies -990.750125 Eh
Sum of electronic and thermal Free Energies -990.818668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7319 2.7175 -0.0628 3.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8692 -134.4350 -139.5593 5.5405 -0.7840 0.5302

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