GENERAL INFO

Title: 000187818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -770.928630253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9281 -2.2882 0.1068 5.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5810 -102.3257 -113.4350 -13.9868 0.6987 0.8197

JOB |

Energies

Energy Value Units
SCF Done: -770.928630124 Eh
Zero-point correction 0.308099 Eh
Thermal correction to Energy 0.323834 Eh
Thermal correction to Enthalpy 0.324778 Eh
Thermal correction to Gibbs Free Energy 0.265171 Eh
Sum of electronic and zero-point Energies -770.620531 Eh
Sum of electronic and thermal Energies -770.604797 Eh
Sum of electronic and thermal Enthalpies -770.603852 Eh
Sum of electronic and thermal Free Energies -770.663459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8754 -2.3991 -0.0745 5.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5242 -102.7732 -113.4277 14.3818 0.6196 -0.6618

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