GENERAL INFO

Title: 000148983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84383
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: -767.346289326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7275 -0.6317 0.0096 1.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6914 -96.1895 -118.3556 6.5759 -0.0466 -0.2873

JOB |

Energies

Energy Value Units
SCF Done: -767.346276599 Eh
Zero-point correction 0.240386 Eh
Thermal correction to Energy 0.254247 Eh
Thermal correction to Enthalpy 0.255191 Eh
Thermal correction to Gibbs Free Energy 0.199868 Eh
Sum of electronic and zero-point Energies -767.105890 Eh
Sum of electronic and thermal Energies -767.092030 Eh
Sum of electronic and thermal Enthalpies -767.091085 Eh
Sum of electronic and thermal Free Energies -767.146409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7346 -0.6122 -0.0044 1.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7380 -95.9880 -118.3593 6.4578 0.0068 -0.0175

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