GENERAL INFO

Title: 000152118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98985
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: -727.929311520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.1578 0.0100 5.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3416 -104.0500 -109.3228 0.0025 -1.6088 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -727.929312481 Eh
Zero-point correction 0.206872 Eh
Thermal correction to Energy 0.222288 Eh
Thermal correction to Enthalpy 0.223232 Eh
Thermal correction to Gibbs Free Energy 0.159367 Eh
Sum of electronic and zero-point Energies -727.722440 Eh
Sum of electronic and thermal Energies -727.707025 Eh
Sum of electronic and thermal Enthalpies -727.706081 Eh
Sum of electronic and thermal Free Energies -727.769946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.1578 -0.0001 5.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2926 -104.5223 -109.3717 0.0001 0.0211 -0.0011

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