GENERAL INFO

Title: 000226400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20
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: -544.738324625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2452 0.3484 0.1201 0.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9651 -81.9707 -89.5170 -0.2233 -0.9264 0.5318

JOB |

Energies

Energy Value Units
SCF Done: -544.738318827 Eh
Zero-point correction 0.300213 Eh
Thermal correction to Energy 0.314288 Eh
Thermal correction to Enthalpy 0.315232 Eh
Thermal correction to Gibbs Free Energy 0.259777 Eh
Sum of electronic and zero-point Energies -544.438106 Eh
Sum of electronic and thermal Energies -544.424031 Eh
Sum of electronic and thermal Enthalpies -544.423087 Eh
Sum of electronic and thermal Free Energies -544.478542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2397 0.3508 0.1238 0.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0046 -81.9699 -89.4982 -0.2149 -0.9949 0.5696

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