GENERAL INFO

Title: 000014115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -506.669599641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5529 0.0084 0.0257 0.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5129 -75.9058 -84.2116 0.2418 2.9801 -0.3346

JOB |

Energies

Energy Value Units
SCF Done: -506.669549079 Eh
Zero-point correction 0.293157 Eh
Thermal correction to Energy 0.306836 Eh
Thermal correction to Enthalpy 0.307781 Eh
Thermal correction to Gibbs Free Energy 0.250388 Eh
Sum of electronic and zero-point Energies -506.376392 Eh
Sum of electronic and thermal Energies -506.362713 Eh
Sum of electronic and thermal Enthalpies -506.361769 Eh
Sum of electronic and thermal Free Energies -506.419161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5529 -0.0006 0.0265 0.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8343 -76.2195 -83.8991 -0.4465 2.9483 1.6145

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