GENERAL INFO

Title: 000182424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -767.228248666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 3.0441 0.1088 3.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7652 -108.1617 -113.8148 -7.7624 0.0887 -0.6524

JOB |

Energies

Energy Value Units
SCF Done: -767.228251163 Eh
Zero-point correction 0.239885 Eh
Thermal correction to Energy 0.253170 Eh
Thermal correction to Enthalpy 0.254114 Eh
Thermal correction to Gibbs Free Energy 0.200290 Eh
Sum of electronic and zero-point Energies -766.988366 Eh
Sum of electronic and thermal Energies -766.975081 Eh
Sum of electronic and thermal Enthalpies -766.974137 Eh
Sum of electronic and thermal Free Energies -767.027961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9851 -3.0376 -0.1204 3.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8238 -107.9035 -113.8203 7.7741 -0.0398 -0.6228

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