GENERAL INFO

Title: 000187044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 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: -728.042594225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6839 3.2509 0.0000 4.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9537 -97.0980 -109.5097 13.3671 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -728.042612787 Eh
Zero-point correction 0.211487 Eh
Thermal correction to Energy 0.224032 Eh
Thermal correction to Enthalpy 0.224976 Eh
Thermal correction to Gibbs Free Energy 0.172575 Eh
Sum of electronic and zero-point Energies -727.831126 Eh
Sum of electronic and thermal Energies -727.818581 Eh
Sum of electronic and thermal Enthalpies -727.817636 Eh
Sum of electronic and thermal Free Energies -727.870038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7559 -3.1675 0.0000 4.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3538 -96.4784 -109.5100 -13.3516 -0.0004 0.0002

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