GENERAL INFO

Title: 000010597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 2
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: -846.068696409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1459 2.8840 0.0368 3.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0080 -107.8833 -119.2990 -0.9435 -2.4982 -2.1346

JOB |

Energies

Energy Value Units
SCF Done: -846.068698695 Eh
Zero-point correction 0.311100 Eh
Thermal correction to Energy 0.327788 Eh
Thermal correction to Enthalpy 0.328733 Eh
Thermal correction to Gibbs Free Energy 0.267749 Eh
Sum of electronic and zero-point Energies -845.757599 Eh
Sum of electronic and thermal Energies -845.740910 Eh
Sum of electronic and thermal Enthalpies -845.739966 Eh
Sum of electronic and thermal Free Energies -845.800950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1550 2.8774 -0.0072 3.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7056 -107.8247 -119.2538 0.6506 -2.4657 2.2046

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