GENERAL INFO

Title: 000231963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O4
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: -878.583157057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3998 0.5634 3.0018 3.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0411 -100.6322 -117.5048 -6.7665 -11.3805 -3.3827

JOB |

Energies

Energy Value Units
SCF Done: -878.583128386 Eh
Zero-point correction 0.232014 Eh
Thermal correction to Energy 0.248842 Eh
Thermal correction to Enthalpy 0.249786 Eh
Thermal correction to Gibbs Free Energy 0.185545 Eh
Sum of electronic and zero-point Energies -878.351114 Eh
Sum of electronic and thermal Energies -878.334287 Eh
Sum of electronic and thermal Enthalpies -878.333343 Eh
Sum of electronic and thermal Free Energies -878.397584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3553 1.1568 -2.8478 3.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6560 -102.7054 -116.2358 -1.5005 12.6133 6.2053

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