GENERAL INFO

Title: 000267120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO2
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: -935.819205730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5239 -0.8667 0.4609 1.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7123 -137.7370 -121.3216 -10.1542 8.8342 -1.4288

JOB |

Energies

Energy Value Units
SCF Done: -935.819150362 Eh
Zero-point correction 0.265393 Eh
Thermal correction to Energy 0.282736 Eh
Thermal correction to Enthalpy 0.283681 Eh
Thermal correction to Gibbs Free Energy 0.219825 Eh
Sum of electronic and zero-point Energies -935.553758 Eh
Sum of electronic and thermal Energies -935.536414 Eh
Sum of electronic and thermal Enthalpies -935.535470 Eh
Sum of electronic and thermal Free Energies -935.599325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5173 -0.9372 -0.3019 1.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5631 -127.9580 -131.2004 -13.2360 -1.0299 -8.1686

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