GENERAL INFO

Title: 000134165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -993.915037768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7387 -3.6327 1.1971 4.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8462 -131.2637 -130.0365 17.9372 6.3410 -2.7634

JOB |

Energies

Energy Value Units
SCF Done: -993.915031564 Eh
Zero-point correction 0.272266 Eh
Thermal correction to Energy 0.290828 Eh
Thermal correction to Enthalpy 0.291772 Eh
Thermal correction to Gibbs Free Energy 0.225657 Eh
Sum of electronic and zero-point Energies -993.642765 Eh
Sum of electronic and thermal Energies -993.624203 Eh
Sum of electronic and thermal Enthalpies -993.623259 Eh
Sum of electronic and thermal Free Energies -993.689374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7011 -3.6493 -1.2006 4.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7057 -131.3353 -129.9876 -17.7659 6.3206 2.8764

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