GENERAL INFO

Title: 000101154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80987
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: -846.065758232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9546 0.1000 1.2732 1.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0750 -108.2211 -115.2622 0.0717 -6.7563 2.6534

JOB |

Energies

Energy Value Units
SCF Done: -846.065880563 Eh
Zero-point correction 0.311247 Eh
Thermal correction to Energy 0.328274 Eh
Thermal correction to Enthalpy 0.329219 Eh
Thermal correction to Gibbs Free Energy 0.264420 Eh
Sum of electronic and zero-point Energies -845.754634 Eh
Sum of electronic and thermal Energies -845.737606 Eh
Sum of electronic and thermal Enthalpies -845.736662 Eh
Sum of electronic and thermal Free Energies -845.801460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9071 -0.2240 1.2926 1.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3364 -109.0986 -115.1855 1.6550 -5.7221 4.6334

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