GENERAL INFO

Title: 000141482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -430.534826524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0025 0.0023 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1094 -70.3674 -70.3652 0.0001 -0.0001 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -430.534811923 Eh
Zero-point correction 0.288471 Eh
Thermal correction to Energy 0.298396 Eh
Thermal correction to Enthalpy 0.299340 Eh
Thermal correction to Gibbs Free Energy 0.254701 Eh
Sum of electronic and zero-point Energies -430.246341 Eh
Sum of electronic and thermal Energies -430.236416 Eh
Sum of electronic and thermal Enthalpies -430.235471 Eh
Sum of electronic and thermal Free Energies -430.280111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0017 -0.0025 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1091 -70.3629 -70.3720 0.0000 0.0000 0.0019

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