GENERAL INFO

Title: 000136496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22
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: -431.729695132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0502 0.0270 0.0373 0.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9123 -72.5642 -70.2817 2.4665 -0.3258 -0.1299

JOB |

Energies

Energy Value Units
SCF Done: -431.729734515 Eh
Zero-point correction 0.301887 Eh
Thermal correction to Energy 0.316725 Eh
Thermal correction to Enthalpy 0.317669 Eh
Thermal correction to Gibbs Free Energy 0.258354 Eh
Sum of electronic and zero-point Energies -431.427848 Eh
Sum of electronic and thermal Energies -431.413010 Eh
Sum of electronic and thermal Enthalpies -431.412066 Eh
Sum of electronic and thermal Free Energies -431.471380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0507 -0.0256 -0.0377 0.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8109 -72.6545 -70.2868 -2.4743 0.2950 -0.1548

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