GENERAL INFO

Title: 000186960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -651.965920022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4771 -0.7560 -0.1012 4.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9364 -76.0642 -98.0987 -4.8023 -0.3730 0.4835

JOB |

Energies

Energy Value Units
SCF Done: -651.965935493 Eh
Zero-point correction 0.200336 Eh
Thermal correction to Energy 0.212067 Eh
Thermal correction to Enthalpy 0.213011 Eh
Thermal correction to Gibbs Free Energy 0.162343 Eh
Sum of electronic and zero-point Energies -651.765600 Eh
Sum of electronic and thermal Energies -651.753868 Eh
Sum of electronic and thermal Enthalpies -651.752924 Eh
Sum of electronic and thermal Free Energies -651.803592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4826 0.7299 -0.0002 4.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6182 -75.9888 -98.1023 -4.5879 0.0037 -0.0004

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