GENERAL INFO

Title: 000041692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27232
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: -429.320994310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0593 0.3156 0.1224 0.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9988 -70.0906 -68.2070 0.8716 1.1064 0.4098

JOB |

Energies

Energy Value Units
SCF Done: -429.320988386 Eh
Zero-point correction 0.258827 Eh
Thermal correction to Energy 0.271126 Eh
Thermal correction to Enthalpy 0.272070 Eh
Thermal correction to Gibbs Free Energy 0.219773 Eh
Sum of electronic and zero-point Energies -429.062162 Eh
Sum of electronic and thermal Energies -429.049862 Eh
Sum of electronic and thermal Enthalpies -429.048918 Eh
Sum of electronic and thermal Free Energies -429.101215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0637 -0.3124 -0.1283 0.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9585 -70.1489 -68.2044 -0.8255 -1.1290 0.3462

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