GENERAL INFO

Title: 000074910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41770
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: -392.476631951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2778 0.0025 0.2650 0.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9310 -67.6925 -64.7191 0.1559 -0.1999 -0.2777

JOB |

Energies

Energy Value Units
SCF Done: -392.476625929 Eh
Zero-point correction 0.272718 Eh
Thermal correction to Energy 0.286379 Eh
Thermal correction to Enthalpy 0.287323 Eh
Thermal correction to Gibbs Free Energy 0.233324 Eh
Sum of electronic and zero-point Energies -392.203907 Eh
Sum of electronic and thermal Energies -392.190247 Eh
Sum of electronic and thermal Enthalpies -392.189303 Eh
Sum of electronic and thermal Free Energies -392.243302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2862 0.0201 0.2554 0.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9491 -67.6710 -64.7099 0.4147 -0.2223 0.1450

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