GENERAL INFO

Title: 000187331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 1
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: -767.291976070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4564 -0.4436 2.2032 2.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3056 -92.2026 -119.5672 2.5815 -11.5329 2.1825

JOB |

Energies

Energy Value Units
SCF Done: -767.291999580 Eh
Zero-point correction 0.240542 Eh
Thermal correction to Energy 0.253758 Eh
Thermal correction to Enthalpy 0.254702 Eh
Thermal correction to Gibbs Free Energy 0.200917 Eh
Sum of electronic and zero-point Energies -767.051457 Eh
Sum of electronic and thermal Energies -767.038241 Eh
Sum of electronic and thermal Enthalpies -767.037297 Eh
Sum of electronic and thermal Free Energies -767.091082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4526 -0.4133 -2.2116 2.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1299 -92.1804 -119.6263 -2.4179 -11.4525 -1.7949

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