GENERAL INFO

Title: 000142322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20
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: -544.731924990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2684 0.7222 0.0390 0.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6580 -82.1959 -86.4778 -0.3642 -3.8449 -1.6170

JOB |

Energies

Energy Value Units
SCF Done: -544.731963819 Eh
Zero-point correction 0.301607 Eh
Thermal correction to Energy 0.315386 Eh
Thermal correction to Enthalpy 0.316331 Eh
Thermal correction to Gibbs Free Energy 0.259728 Eh
Sum of electronic and zero-point Energies -544.430357 Eh
Sum of electronic and thermal Energies -544.416577 Eh
Sum of electronic and thermal Enthalpies -544.415633 Eh
Sum of electronic and thermal Free Energies -544.472236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1974 0.7448 -0.0362 0.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7924 -82.2543 -86.4175 -0.0584 -3.9882 1.2405

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