GENERAL INFO

Title: 000136543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18
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: -429.291186280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0273 -0.4662 0.1488 0.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5003 -71.0983 -69.4094 -0.6989 -0.2582 0.4379

JOB |

Energies

Energy Value Units
SCF Done: -429.291204123 Eh
Zero-point correction 0.261503 Eh
Thermal correction to Energy 0.272992 Eh
Thermal correction to Enthalpy 0.273937 Eh
Thermal correction to Gibbs Free Energy 0.225062 Eh
Sum of electronic and zero-point Energies -429.029702 Eh
Sum of electronic and thermal Energies -429.018212 Eh
Sum of electronic and thermal Enthalpies -429.017267 Eh
Sum of electronic and thermal Free Energies -429.066142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0459 -0.4642 0.1503 0.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4542 -71.2230 -69.4142 -0.3458 -0.2484 0.4454

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