GENERAL INFO

Title: 000256842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20
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: -430.549613427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0174 -0.0117 0.0221 0.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8640 -71.3309 -70.8271 0.1047 0.1264 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -430.549617371 Eh
Zero-point correction 0.283911 Eh
Thermal correction to Energy 0.295150 Eh
Thermal correction to Enthalpy 0.296094 Eh
Thermal correction to Gibbs Free Energy 0.248272 Eh
Sum of electronic and zero-point Energies -430.265706 Eh
Sum of electronic and thermal Energies -430.254468 Eh
Sum of electronic and thermal Enthalpies -430.253523 Eh
Sum of electronic and thermal Free Energies -430.301346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0176 0.0118 -0.0219 0.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8653 -71.3303 -70.8237 -0.1060 -0.1252 0.0121

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