GENERAL INFO

Title: 000152184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -919.602134827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5603 -1.1856 -0.0001 1.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2463 -100.8486 -140.4574 -0.3382 0.0005 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -919.602118734 Eh
Zero-point correction 0.265929 Eh
Thermal correction to Energy 0.281071 Eh
Thermal correction to Enthalpy 0.282015 Eh
Thermal correction to Gibbs Free Energy 0.224736 Eh
Sum of electronic and zero-point Energies -919.336190 Eh
Sum of electronic and thermal Energies -919.321048 Eh
Sum of electronic and thermal Enthalpies -919.320104 Eh
Sum of electronic and thermal Free Energies -919.377383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5469 1.2031 0.0001 1.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1536 -100.9300 -140.4569 0.5246 -0.0002 0.0012

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