GENERAL INFO

Title: 000142565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76289
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: -544.725184733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5304 0.4706 0.0140 0.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0331 -82.5570 -88.3368 -0.2349 1.6705 -1.9653

JOB |

Energies

Energy Value Units
SCF Done: -544.725096339 Eh
Zero-point correction 0.300859 Eh
Thermal correction to Energy 0.314388 Eh
Thermal correction to Enthalpy 0.315332 Eh
Thermal correction to Gibbs Free Energy 0.261664 Eh
Sum of electronic and zero-point Energies -544.424237 Eh
Sum of electronic and thermal Energies -544.410709 Eh
Sum of electronic and thermal Enthalpies -544.409764 Eh
Sum of electronic and thermal Free Energies -544.463433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5111 0.4892 -0.0502 0.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3090 -82.4807 -88.2818 0.3321 1.9182 1.7410

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