GENERAL INFO

Title: 000078213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53307
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: -995.144210755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3977 -0.5490 -0.1046 0.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8223 -119.8806 -133.2142 -4.7426 -1.3482 6.3179

JOB |

Energies

Energy Value Units
SCF Done: -995.144170591 Eh
Zero-point correction 0.295296 Eh
Thermal correction to Energy 0.314613 Eh
Thermal correction to Enthalpy 0.315558 Eh
Thermal correction to Gibbs Free Energy 0.243915 Eh
Sum of electronic and zero-point Energies -994.848875 Eh
Sum of electronic and thermal Energies -994.829557 Eh
Sum of electronic and thermal Enthalpies -994.828613 Eh
Sum of electronic and thermal Free Energies -994.900256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3846 -0.5277 0.2074 0.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6077 -122.7898 -130.5361 4.2069 -2.1672 -8.1991

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