GENERAL INFO

Title: 000149138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -995.130081383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9047 -7.4181 -0.5754 8.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8106 -124.6544 -136.4195 8.9318 5.1283 -1.7062

JOB |

Energies

Energy Value Units
SCF Done: -995.130100552 Eh
Zero-point correction 0.294008 Eh
Thermal correction to Energy 0.314116 Eh
Thermal correction to Enthalpy 0.315060 Eh
Thermal correction to Gibbs Free Energy 0.244426 Eh
Sum of electronic and zero-point Energies -994.836093 Eh
Sum of electronic and thermal Energies -994.815985 Eh
Sum of electronic and thermal Enthalpies -994.815040 Eh
Sum of electronic and thermal Free Energies -994.885674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9242 -7.2894 -1.4284 8.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6545 -124.3774 -136.7692 7.4738 6.0011 -0.5484

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