GENERAL INFO

Title: 000234907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2
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: -848.426631256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.4374 0.0007 0.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3264 -105.6580 -116.2941 0.0328 7.4546 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -848.426672859 Eh
Zero-point correction 0.351745 Eh
Thermal correction to Energy 0.371814 Eh
Thermal correction to Enthalpy 0.372758 Eh
Thermal correction to Gibbs Free Energy 0.302356 Eh
Sum of electronic and zero-point Energies -848.074927 Eh
Sum of electronic and thermal Energies -848.054859 Eh
Sum of electronic and thermal Enthalpies -848.053915 Eh
Sum of electronic and thermal Free Energies -848.124316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.4375 0.0003 0.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9265 -105.5900 -115.6939 0.0062 -6.7965 -0.0004

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