GENERAL INFO

Title: 000282441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O
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: -692.359513087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8111 2.7411 -1.2018 3.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5468 -100.7565 -92.4796 -4.7153 -3.3198 1.9605

JOB |

Energies

Energy Value Units
SCF Done: -692.359484726 Eh
Zero-point correction 0.248696 Eh
Thermal correction to Energy 0.262868 Eh
Thermal correction to Enthalpy 0.263812 Eh
Thermal correction to Gibbs Free Energy 0.205334 Eh
Sum of electronic and zero-point Energies -692.110789 Eh
Sum of electronic and thermal Energies -692.096617 Eh
Sum of electronic and thermal Enthalpies -692.095673 Eh
Sum of electronic and thermal Free Energies -692.154150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9097 -2.7447 -1.1202 3.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4509 -100.7116 -93.5559 -4.7723 3.2475 -1.4829

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