GENERAL INFO

Title: 000241139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147146
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: -689.041167605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7110 4.7144 -0.5718 5.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8568 -91.1736 -96.1374 -0.4928 2.3983 -0.8243

JOB |

Energies

Energy Value Units
SCF Done: -689.041200603 Eh
Zero-point correction 0.198120 Eh
Thermal correction to Energy 0.210550 Eh
Thermal correction to Enthalpy 0.211494 Eh
Thermal correction to Gibbs Free Energy 0.159492 Eh
Sum of electronic and zero-point Energies -688.843081 Eh
Sum of electronic and thermal Energies -688.830651 Eh
Sum of electronic and thermal Enthalpies -688.829706 Eh
Sum of electronic and thermal Free Energies -688.881709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7827 -3.9489 -0.0029 5.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3631 -90.7262 -96.4405 -4.5533 -0.0168 -0.0223

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