GENERAL INFO

Title: 000262292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168550
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: -878.556314719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4435 3.7499 0.7845 5.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9879 -122.1259 -109.6264 4.5145 -3.6630 -0.0541

JOB |

Energies

Energy Value Units
SCF Done: -878.556357191 Eh
Zero-point correction 0.231224 Eh
Thermal correction to Energy 0.248186 Eh
Thermal correction to Enthalpy 0.249130 Eh
Thermal correction to Gibbs Free Energy 0.184812 Eh
Sum of electronic and zero-point Energies -878.325133 Eh
Sum of electronic and thermal Energies -878.308172 Eh
Sum of electronic and thermal Enthalpies -878.307227 Eh
Sum of electronic and thermal Free Energies -878.371545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5100 -3.6111 -1.0844 5.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1959 -122.4290 -110.2575 -5.1418 1.8567 -1.8370

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