GENERAL INFO

Title: 000094148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61979
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: -848.398163031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2644 -1.0289 1.9253 2.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4088 -109.6037 -124.2350 -11.4233 -12.2527 0.9149

JOB |

Energies

Energy Value Units
SCF Done: -848.398161816 Eh
Zero-point correction 0.356879 Eh
Thermal correction to Energy 0.373752 Eh
Thermal correction to Enthalpy 0.374696 Eh
Thermal correction to Gibbs Free Energy 0.313737 Eh
Sum of electronic and zero-point Energies -848.041283 Eh
Sum of electronic and thermal Energies -848.024410 Eh
Sum of electronic and thermal Enthalpies -848.023465 Eh
Sum of electronic and thermal Free Energies -848.084425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2527 -1.0298 1.9264 2.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1860 -109.6423 -124.4765 -11.4904 -12.1631 0.8568

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