GENERAL INFO

Title: 000022413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19136
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: -728.086892100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2401 3.5762 -0.0002 4.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5067 -97.7234 -109.3565 10.9885 0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -728.086891191 Eh
Zero-point correction 0.212926 Eh
Thermal correction to Energy 0.225355 Eh
Thermal correction to Enthalpy 0.226299 Eh
Thermal correction to Gibbs Free Energy 0.174086 Eh
Sum of electronic and zero-point Energies -727.873965 Eh
Sum of electronic and thermal Energies -727.861536 Eh
Sum of electronic and thermal Enthalpies -727.860592 Eh
Sum of electronic and thermal Free Energies -727.912805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2311 -3.5818 0.0002 4.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4342 -97.8018 -109.3564 -10.9534 -0.0004 -0.0010

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