GENERAL INFO

Title: 000112046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -692.403154005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5064 -0.6473 3.2178 3.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4576 -93.9177 -104.3581 2.9147 3.5110 1.9451

JOB |

Energies

Energy Value Units
SCF Done: -692.403156349 Eh
Zero-point correction 0.249731 Eh
Thermal correction to Energy 0.263464 Eh
Thermal correction to Enthalpy 0.264409 Eh
Thermal correction to Gibbs Free Energy 0.208542 Eh
Sum of electronic and zero-point Energies -692.153425 Eh
Sum of electronic and thermal Energies -692.139692 Eh
Sum of electronic and thermal Enthalpies -692.138748 Eh
Sum of electronic and thermal Free Energies -692.194614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5519 -1.7197 2.7708 3.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0430 -97.1187 -101.3283 4.2802 -0.4612 4.9636

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