GENERAL INFO

Title: 000014058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -354.439587100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0088 0.0679 0.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2061 -61.3358 -61.4760 0.0626 0.0072 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -354.439664123 Eh
Zero-point correction 0.267556 Eh
Thermal correction to Energy 0.279802 Eh
Thermal correction to Enthalpy 0.280746 Eh
Thermal correction to Gibbs Free Energy 0.231643 Eh
Sum of electronic and zero-point Energies -354.172108 Eh
Sum of electronic and thermal Energies -354.159863 Eh
Sum of electronic and thermal Enthalpies -354.158918 Eh
Sum of electronic and thermal Free Energies -354.208021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0013 0.0683 0.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2052 -61.3338 -61.4725 0.0620 -0.0008 -0.0030

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