GENERAL INFO

Title: 000179427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -881.737125125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6211 -1.0135 0.0421 1.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6863 -104.1053 -126.8764 12.0236 -0.4326 -0.9825

JOB |

Energies

Energy Value Units
SCF Done: -881.737125117 Eh
Zero-point correction 0.270764 Eh
Thermal correction to Energy 0.286733 Eh
Thermal correction to Enthalpy 0.287677 Eh
Thermal correction to Gibbs Free Energy 0.226740 Eh
Sum of electronic and zero-point Energies -881.466361 Eh
Sum of electronic and thermal Energies -881.450392 Eh
Sum of electronic and thermal Enthalpies -881.449448 Eh
Sum of electronic and thermal Free Energies -881.510385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6196 -1.0152 -0.0050 1.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4500 -104.0887 -126.9191 11.8730 0.0359 -0.0192

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