GENERAL INFO

Title: 000188134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 3
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: -918.809636699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8051 -4.5157 -0.0418 5.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7529 -118.9296 -123.0306 18.6461 2.1321 -4.2531

JOB |

Energies

Energy Value Units
SCF Done: -918.809618315 Eh
Zero-point correction 0.270255 Eh
Thermal correction to Energy 0.287157 Eh
Thermal correction to Enthalpy 0.288101 Eh
Thermal correction to Gibbs Free Energy 0.225926 Eh
Sum of electronic and zero-point Energies -918.539363 Eh
Sum of electronic and thermal Energies -918.522461 Eh
Sum of electronic and thermal Enthalpies -918.521517 Eh
Sum of electronic and thermal Free Energies -918.583692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6339 -4.6171 -0.0687 5.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1593 -119.8092 -122.8505 -18.1594 1.8510 3.9155

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