GENERAL INFO

Title: 000187516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111535
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: -995.145722156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0397 -0.1350 -1.2312 1.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9580 -117.0717 -134.2708 0.4223 7.3205 15.3600

JOB |

Energies

Energy Value Units
SCF Done: -995.145716360 Eh
Zero-point correction 0.297574 Eh
Thermal correction to Energy 0.315541 Eh
Thermal correction to Enthalpy 0.316485 Eh
Thermal correction to Gibbs Free Energy 0.252312 Eh
Sum of electronic and zero-point Energies -994.848142 Eh
Sum of electronic and thermal Energies -994.830175 Eh
Sum of electronic and thermal Enthalpies -994.829231 Eh
Sum of electronic and thermal Free Energies -994.893404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1072 0.2118 -1.2163 1.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7535 -115.1010 -135.3170 0.2809 -8.0698 -14.4736

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