GENERAL INFO

Title: 000142566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76288
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: -544.732906755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8712 -0.1992 0.0156 0.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2423 -82.0110 -89.9240 -0.4644 0.2284 -0.1212

JOB |

Energies

Energy Value Units
SCF Done: -544.732909375 Eh
Zero-point correction 0.300495 Eh
Thermal correction to Energy 0.314158 Eh
Thermal correction to Enthalpy 0.315102 Eh
Thermal correction to Gibbs Free Energy 0.261231 Eh
Sum of electronic and zero-point Energies -544.432414 Eh
Sum of electronic and thermal Energies -544.418751 Eh
Sum of electronic and thermal Enthalpies -544.417807 Eh
Sum of electronic and thermal Free Energies -544.471679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8683 0.2077 -0.0405 0.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5431 -82.0550 -89.8991 0.5272 -0.1619 -0.4985

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