GENERAL INFO

Title: 000185593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38
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: -707.704443685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 0.1021 -0.0012 0.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8137 -119.6270 -118.8315 0.1651 -0.1561 -1.6386

JOB |

Energies

Energy Value Units
SCF Done: -707.704354109 Eh
Zero-point correction 0.519208 Eh
Thermal correction to Energy 0.543921 Eh
Thermal correction to Enthalpy 0.544865 Eh
Thermal correction to Gibbs Free Energy 0.459007 Eh
Sum of electronic and zero-point Energies -707.185146 Eh
Sum of electronic and thermal Energies -707.160433 Eh
Sum of electronic and thermal Enthalpies -707.159489 Eh
Sum of electronic and thermal Free Energies -707.245347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 -0.1010 0.0139 0.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8163 -120.0257 -118.4322 -0.1477 0.1787 -1.4852

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