GENERAL INFO

Title: 000245489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O2
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: -689.041306633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4610 2.1642 -0.0002 2.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0804 -91.6492 -96.4201 9.6454 0.0050 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -689.041294770 Eh
Zero-point correction 0.197945 Eh
Thermal correction to Energy 0.210408 Eh
Thermal correction to Enthalpy 0.211352 Eh
Thermal correction to Gibbs Free Energy 0.159200 Eh
Sum of electronic and zero-point Energies -688.843350 Eh
Sum of electronic and thermal Energies -688.830887 Eh
Sum of electronic and thermal Enthalpies -688.829943 Eh
Sum of electronic and thermal Free Energies -688.882095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4146 -2.1735 -0.0002 2.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7624 -91.8888 -96.4198 9.3799 -0.0051 -0.0076

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