GENERAL INFO

Title: 000223562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131703
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: -545.909729388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2249 0.1450 0.0018 0.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9625 -90.1299 -84.0713 3.2534 -0.5265 0.2886

JOB |

Energies

Energy Value Units
SCF Done: -545.909632644 Eh
Zero-point correction 0.320305 Eh
Thermal correction to Energy 0.335774 Eh
Thermal correction to Enthalpy 0.336718 Eh
Thermal correction to Gibbs Free Energy 0.278690 Eh
Sum of electronic and zero-point Energies -545.589328 Eh
Sum of electronic and thermal Energies -545.573859 Eh
Sum of electronic and thermal Enthalpies -545.572915 Eh
Sum of electronic and thermal Free Energies -545.630943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2298 0.1352 -0.0323 0.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9025 -90.2679 -84.0751 3.0904 -0.5861 0.6771

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