GENERAL INFO

Title: 000244017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22
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: -698.142655357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5698 0.0000 0.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9854 -99.2388 -110.2747 0.0001 -7.3489 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -698.142627218 Eh
Zero-point correction 0.344938 Eh
Thermal correction to Energy 0.362468 Eh
Thermal correction to Enthalpy 0.363412 Eh
Thermal correction to Gibbs Free Energy 0.296798 Eh
Sum of electronic and zero-point Energies -697.797689 Eh
Sum of electronic and thermal Energies -697.780159 Eh
Sum of electronic and thermal Enthalpies -697.779215 Eh
Sum of electronic and thermal Free Energies -697.845829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5698 0.0000 0.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2512 -99.3273 -110.0099 0.0000 -7.3675 0.0000

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