GENERAL INFO

Title: 000137680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70814
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: -429.343156532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1330 0.2804 0.0920 0.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5361 -68.4875 -69.4498 -0.8935 0.4947 0.1651

JOB |

Energies

Energy Value Units
SCF Done: -429.343157186 Eh
Zero-point correction 0.262629 Eh
Thermal correction to Energy 0.273086 Eh
Thermal correction to Enthalpy 0.274030 Eh
Thermal correction to Gibbs Free Energy 0.226693 Eh
Sum of electronic and zero-point Energies -429.080528 Eh
Sum of electronic and thermal Energies -429.070071 Eh
Sum of electronic and thermal Enthalpies -429.069127 Eh
Sum of electronic and thermal Free Energies -429.116464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1286 -0.2822 0.0926 0.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5218 -68.5301 -69.4497 -0.9159 -0.4821 -0.1767

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