GENERAL INFO

Title: 000136806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24
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: -509.069855213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0624 -0.0679 -0.0882 0.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0685 -84.1476 -83.2497 0.1773 -0.1584 0.0158

JOB |

Energies

Energy Value Units
SCF Done: -509.070134289 Eh
Zero-point correction 0.341903 Eh
Thermal correction to Energy 0.355316 Eh
Thermal correction to Enthalpy 0.356260 Eh
Thermal correction to Gibbs Free Energy 0.303223 Eh
Sum of electronic and zero-point Energies -508.728231 Eh
Sum of electronic and thermal Energies -508.714818 Eh
Sum of electronic and thermal Enthalpies -508.713874 Eh
Sum of electronic and thermal Free Energies -508.766911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0596 -0.0681 -0.0899 0.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0431 -84.1622 -83.2466 0.2153 -0.1602 -0.0012

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