GENERAL INFO

Title: 000219444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2
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: -690.247574736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7446 -1.0909 1.7068 2.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4309 -96.3363 -90.3520 0.6982 -0.4834 -4.5109

JOB |

Energies

Energy Value Units
SCF Done: -690.247597918 Eh
Zero-point correction 0.218373 Eh
Thermal correction to Energy 0.231505 Eh
Thermal correction to Enthalpy 0.232449 Eh
Thermal correction to Gibbs Free Energy 0.176488 Eh
Sum of electronic and zero-point Energies -690.029225 Eh
Sum of electronic and thermal Energies -690.016093 Eh
Sum of electronic and thermal Enthalpies -690.015149 Eh
Sum of electronic and thermal Free Energies -690.071110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7506 -2.0189 0.0889 2.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6625 -87.6853 -98.7498 -0.8537 0.1115 0.5062

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