GENERAL INFO

Title: 000187513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111534
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: -995.152764113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 1.1847 -0.2443 1.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5517 -118.8987 -131.1034 -0.7533 -4.8666 0.7993

JOB |

Energies

Energy Value Units
SCF Done: -995.152758351 Eh
Zero-point correction 0.297840 Eh
Thermal correction to Energy 0.315773 Eh
Thermal correction to Enthalpy 0.316717 Eh
Thermal correction to Gibbs Free Energy 0.252887 Eh
Sum of electronic and zero-point Energies -994.854918 Eh
Sum of electronic and thermal Energies -994.836985 Eh
Sum of electronic and thermal Enthalpies -994.836041 Eh
Sum of electronic and thermal Free Energies -994.899871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4267 1.1605 0.2357 1.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0380 -118.7616 -130.9083 1.2736 -4.8879 -0.4815

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