GENERAL INFO

Title: 000131571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -992.580953084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4569 2.1820 -0.0613 2.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9349 -109.6720 -132.0427 -3.5142 -0.5044 -0.4829

JOB |

Energies

Energy Value Units
SCF Done: -992.580941948 Eh
Zero-point correction 0.240503 Eh
Thermal correction to Energy 0.262278 Eh
Thermal correction to Enthalpy 0.263222 Eh
Thermal correction to Gibbs Free Energy 0.184193 Eh
Sum of electronic and zero-point Energies -992.340439 Eh
Sum of electronic and thermal Energies -992.318664 Eh
Sum of electronic and thermal Enthalpies -992.317720 Eh
Sum of electronic and thermal Free Energies -992.396749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4848 2.1638 -0.0216 2.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0495 -109.7114 -132.0495 -2.0124 -0.0963 0.0088

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