GENERAL INFO

Title: 000200030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120371
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: -995.099033870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4056 0.4124 -0.8695 1.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2679 -135.8682 -130.9337 2.4837 6.6574 -1.4019

JOB |

Energies

Energy Value Units
SCF Done: -995.099025531 Eh
Zero-point correction 0.294608 Eh
Thermal correction to Energy 0.314155 Eh
Thermal correction to Enthalpy 0.315100 Eh
Thermal correction to Gibbs Free Energy 0.244868 Eh
Sum of electronic and zero-point Energies -994.804417 Eh
Sum of electronic and thermal Energies -994.784870 Eh
Sum of electronic and thermal Enthalpies -994.783926 Eh
Sum of electronic and thermal Free Energies -994.854157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4328 -0.1191 0.9130 1.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8866 -136.2755 -131.1035 -4.1249 -3.2365 0.3001

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