GENERAL INFO

Title: 000128688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -848.360975453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5613 -2.7217 0.5674 3.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5399 -113.7690 -121.7263 -7.0324 -5.4545 4.0118

JOB |

Energies

Energy Value Units
SCF Done: -848.360960995 Eh
Zero-point correction 0.352458 Eh
Thermal correction to Energy 0.371494 Eh
Thermal correction to Enthalpy 0.372439 Eh
Thermal correction to Gibbs Free Energy 0.306560 Eh
Sum of electronic and zero-point Energies -848.008503 Eh
Sum of electronic and thermal Energies -847.989467 Eh
Sum of electronic and thermal Enthalpies -847.988522 Eh
Sum of electronic and thermal Free Energies -848.054401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5203 2.7411 -0.5854 3.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4662 -113.8398 -121.7814 7.1586 5.4395 3.8463

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