GENERAL INFO

Title: 000155902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95773
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: -429.332137955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1034 0.0695 -0.3729 0.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5196 -69.4758 -69.8716 0.3089 -0.2322 -1.1703

JOB |

Energies

Energy Value Units
SCF Done: -429.332123107 Eh
Zero-point correction 0.258705 Eh
Thermal correction to Energy 0.270321 Eh
Thermal correction to Enthalpy 0.271265 Eh
Thermal correction to Gibbs Free Energy 0.223286 Eh
Sum of electronic and zero-point Energies -429.073418 Eh
Sum of electronic and thermal Energies -429.061802 Eh
Sum of electronic and thermal Enthalpies -429.060858 Eh
Sum of electronic and thermal Free Energies -429.108837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1130 -0.0743 0.3692 0.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4981 -69.4530 -69.9324 -0.3129 0.1879 -1.1300

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