GENERAL INFO

Title: 000053563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 4
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: -878.577865319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8920 -0.2740 -1.4018 2.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9758 -107.9955 -106.3112 -12.0557 12.8464 -2.0562

JOB |

Energies

Energy Value Units
SCF Done: -878.577851944 Eh
Zero-point correction 0.232382 Eh
Thermal correction to Energy 0.248931 Eh
Thermal correction to Enthalpy 0.249876 Eh
Thermal correction to Gibbs Free Energy 0.185420 Eh
Sum of electronic and zero-point Energies -878.345469 Eh
Sum of electronic and thermal Energies -878.328921 Eh
Sum of electronic and thermal Enthalpies -878.327976 Eh
Sum of electronic and thermal Free Energies -878.392432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0276 0.5862 1.0797 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4772 -107.5202 -109.5302 17.0196 0.4155 -0.2642

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