GENERAL INFO

Title: 000039773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22
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: -507.805300162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3402 -0.2311 -0.0031 0.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7820 -82.7226 -81.9891 -0.0441 1.6019 -0.7857

JOB |

Energies

Energy Value Units
SCF Done: -507.805339404 Eh
Zero-point correction 0.315172 Eh
Thermal correction to Energy 0.329186 Eh
Thermal correction to Enthalpy 0.330131 Eh
Thermal correction to Gibbs Free Energy 0.275664 Eh
Sum of electronic and zero-point Energies -507.490168 Eh
Sum of electronic and thermal Energies -507.476153 Eh
Sum of electronic and thermal Enthalpies -507.475209 Eh
Sum of electronic and thermal Free Energies -507.529675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3356 0.2361 -0.0241 0.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7476 -82.5537 -82.2063 -0.2787 -1.6245 0.8175

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