GENERAL INFO

Title: 000240698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O
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: -768.516945473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1640 0.9506 0.2731 1.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1247 -112.8658 -106.8002 3.7960 0.6591 6.2950

JOB |

Energies

Energy Value Units
SCF Done: -768.516969830 Eh
Zero-point correction 0.261283 Eh
Thermal correction to Energy 0.276360 Eh
Thermal correction to Enthalpy 0.277304 Eh
Thermal correction to Gibbs Free Energy 0.218145 Eh
Sum of electronic and zero-point Energies -768.255687 Eh
Sum of electronic and thermal Energies -768.240610 Eh
Sum of electronic and thermal Enthalpies -768.239666 Eh
Sum of electronic and thermal Free Energies -768.298825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1596 0.9106 -0.3985 1.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2948 -104.0720 -115.5291 3.4443 -1.8015 4.0678

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