GENERAL INFO

Title: 000186998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112017
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: -918.802495831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6047 -3.4602 0.2412 3.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5824 -105.3403 -126.1269 11.7794 -2.2557 2.1182

JOB |

Energies

Energy Value Units
SCF Done: -918.802486571 Eh
Zero-point correction 0.270501 Eh
Thermal correction to Energy 0.287079 Eh
Thermal correction to Enthalpy 0.288023 Eh
Thermal correction to Gibbs Free Energy 0.227057 Eh
Sum of electronic and zero-point Energies -918.531985 Eh
Sum of electronic and thermal Energies -918.515408 Eh
Sum of electronic and thermal Enthalpies -918.514464 Eh
Sum of electronic and thermal Free Energies -918.575430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7377 3.4300 0.2962 3.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3160 -104.1995 -126.0383 10.8115 2.8349 -1.1443

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