GENERAL INFO

Title: 000148918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -769.723052099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3509 0.7282 -1.1344 2.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9323 -94.2986 -118.7874 -4.3472 1.1625 -2.6845

JOB |

Energies

Energy Value Units
SCF Done: -769.723051332 Eh
Zero-point correction 0.286132 Eh
Thermal correction to Energy 0.300757 Eh
Thermal correction to Enthalpy 0.301701 Eh
Thermal correction to Gibbs Free Energy 0.245126 Eh
Sum of electronic and zero-point Energies -769.436919 Eh
Sum of electronic and thermal Energies -769.422294 Eh
Sum of electronic and thermal Enthalpies -769.421350 Eh
Sum of electronic and thermal Free Energies -769.477925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3652 -0.6906 1.1284 2.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3668 -94.5258 -118.7886 4.0762 -1.0052 -2.5742

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