GENERAL INFO

Title: 000019974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -392.481207673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3431 -0.1411 -0.0419 0.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6816 -65.2965 -66.3048 0.5183 1.4015 -0.9933

JOB |

Energies

Energy Value Units
SCF Done: -392.481199465 Eh
Zero-point correction 0.273369 Eh
Thermal correction to Energy 0.287017 Eh
Thermal correction to Enthalpy 0.287961 Eh
Thermal correction to Gibbs Free Energy 0.231654 Eh
Sum of electronic and zero-point Energies -392.207831 Eh
Sum of electronic and thermal Energies -392.194183 Eh
Sum of electronic and thermal Enthalpies -392.193239 Eh
Sum of electronic and thermal Free Energies -392.249546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3463 -0.1303 0.0504 0.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6225 -65.1945 -66.4380 -0.3943 1.3943 0.9583

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