GENERAL INFO

Title: 000049805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 2
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: -843.647145343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8974 -1.4349 -0.4382 1.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7009 -100.4303 -126.0922 4.8090 -2.3737 -3.9823

JOB |

Energies

Energy Value Units
SCF Done: -843.647139439 Eh
Zero-point correction 0.265761 Eh
Thermal correction to Energy 0.281594 Eh
Thermal correction to Enthalpy 0.282539 Eh
Thermal correction to Gibbs Free Energy 0.222732 Eh
Sum of electronic and zero-point Energies -843.381378 Eh
Sum of electronic and thermal Energies -843.365545 Eh
Sum of electronic and thermal Enthalpies -843.364601 Eh
Sum of electronic and thermal Free Energies -843.424407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9095 1.4299 0.4298 1.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4329 -100.3816 -126.1535 -4.6620 2.0959 -3.8812

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