GENERAL INFO

Title: 000134367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74486
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: -995.072882862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3763 3.3259 -1.3987 4.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0290 -164.4965 -125.6255 4.1256 -7.9090 2.8550

JOB |

Energies

Energy Value Units
SCF Done: -995.072873453 Eh
Zero-point correction 0.290043 Eh
Thermal correction to Energy 0.311127 Eh
Thermal correction to Enthalpy 0.312071 Eh
Thermal correction to Gibbs Free Energy 0.237259 Eh
Sum of electronic and zero-point Energies -994.782830 Eh
Sum of electronic and thermal Energies -994.761746 Eh
Sum of electronic and thermal Enthalpies -994.760802 Eh
Sum of electronic and thermal Free Energies -994.835614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6316 -2.9430 -1.6015 4.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4384 -164.1305 -126.0344 -3.3861 7.8388 -5.6598

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