GENERAL INFO

Title: 000252740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22
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: -545.927599145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2223 0.0000 -0.0002 0.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4653 -82.7235 -90.4030 0.0001 0.0015 -0.8784

JOB |

Energies

Energy Value Units
SCF Done: -545.927614064 Eh
Zero-point correction 0.319207 Eh
Thermal correction to Energy 0.336010 Eh
Thermal correction to Enthalpy 0.336954 Eh
Thermal correction to Gibbs Free Energy 0.275627 Eh
Sum of electronic and zero-point Energies -545.608407 Eh
Sum of electronic and thermal Energies -545.591605 Eh
Sum of electronic and thermal Enthalpies -545.590660 Eh
Sum of electronic and thermal Free Energies -545.651987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2228 -0.0001 0.0002 0.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4474 -82.8505 -90.2763 0.0000 -0.0007 -1.3177

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