GENERAL INFO

Title: 000294677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H10N2O
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: -913.559666553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6292 -4.0392 -0.0009 4.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5756 -127.9195 -130.1762 12.4346 0.0022 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -913.559667862 Eh
Zero-point correction 0.234287 Eh
Thermal correction to Energy 0.249184 Eh
Thermal correction to Enthalpy 0.250128 Eh
Thermal correction to Gibbs Free Energy 0.192238 Eh
Sum of electronic and zero-point Energies -913.325381 Eh
Sum of electronic and thermal Energies -913.310484 Eh
Sum of electronic and thermal Enthalpies -913.309540 Eh
Sum of electronic and thermal Free Energies -913.367430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6363 -4.0364 0.0009 4.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6164 -127.8590 -130.1762 -12.5035 0.0020 0.0015

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