GENERAL INFO

Title: 000188090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118071
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: -544.731386722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3705 0.5491 -0.0970 0.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4983 -81.4261 -89.1972 1.0048 -0.0080 -0.3120

JOB |

Energies

Energy Value Units
SCF Done: -544.731343898 Eh
Zero-point correction 0.300061 Eh
Thermal correction to Energy 0.314113 Eh
Thermal correction to Enthalpy 0.315058 Eh
Thermal correction to Gibbs Free Energy 0.261053 Eh
Sum of electronic and zero-point Energies -544.431283 Eh
Sum of electronic and thermal Energies -544.417231 Eh
Sum of electronic and thermal Enthalpies -544.416286 Eh
Sum of electronic and thermal Free Energies -544.470291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2918 -0.5937 -0.1006 0.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2546 -81.7453 -89.1934 1.1673 0.0118 0.3192

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