GENERAL INFO

Title: 000010184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7800
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: -728.090071010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1885 -3.5177 -0.0006 3.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3607 -97.6095 -109.3759 -1.2060 -0.0006 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -728.090070908 Eh
Zero-point correction 0.212802 Eh
Thermal correction to Energy 0.225204 Eh
Thermal correction to Enthalpy 0.226148 Eh
Thermal correction to Gibbs Free Energy 0.174134 Eh
Sum of electronic and zero-point Energies -727.877269 Eh
Sum of electronic and thermal Energies -727.864867 Eh
Sum of electronic and thermal Enthalpies -727.863923 Eh
Sum of electronic and thermal Free Energies -727.915937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1881 3.5177 0.0006 3.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3595 -97.5101 -109.3759 1.2244 0.0007 0.0011

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