GENERAL INFO

Title: 000281641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O2
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: -728.322690638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2399 0.3889 0.3717 1.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3707 -92.7229 -95.9403 -4.6732 -0.9205 -4.9263

JOB |

Energies

Energy Value Units
SCF Done: -728.322695481 Eh
Zero-point correction 0.227119 Eh
Thermal correction to Energy 0.240288 Eh
Thermal correction to Enthalpy 0.241232 Eh
Thermal correction to Gibbs Free Energy 0.186366 Eh
Sum of electronic and zero-point Energies -728.095577 Eh
Sum of electronic and thermal Energies -728.082408 Eh
Sum of electronic and thermal Enthalpies -728.081464 Eh
Sum of electronic and thermal Free Energies -728.136329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2366 -0.4042 0.3662 1.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2207 -92.7366 -95.9493 -4.5005 0.9041 4.8751

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