GENERAL INFO

Title: 000297669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O
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: -806.573409244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8488 0.6601 -0.5574 2.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6870 -105.0982 -113.4304 -1.1575 -1.7723 3.4698

JOB |

Energies

Energy Value Units
SCF Done: -806.573367120 Eh
Zero-point correction 0.267975 Eh
Thermal correction to Energy 0.283239 Eh
Thermal correction to Enthalpy 0.284183 Eh
Thermal correction to Gibbs Free Energy 0.225189 Eh
Sum of electronic and zero-point Energies -806.305392 Eh
Sum of electronic and thermal Energies -806.290128 Eh
Sum of electronic and thermal Enthalpies -806.289184 Eh
Sum of electronic and thermal Free Energies -806.348178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8699 -0.6358 -0.5133 2.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2539 -104.5520 -114.1617 -1.5394 1.7415 -2.5023

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