GENERAL INFO

Title: 000007716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26
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: -624.422271134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5722 0.0365 0.1125 0.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1609 -95.4892 -103.3863 -0.8439 -3.7164 -1.9355

JOB |

Energies

Energy Value Units
SCF Done: -624.422191565 Eh
Zero-point correction 0.376664 Eh
Thermal correction to Energy 0.393645 Eh
Thermal correction to Enthalpy 0.394589 Eh
Thermal correction to Gibbs Free Energy 0.329478 Eh
Sum of electronic and zero-point Energies -624.045527 Eh
Sum of electronic and thermal Energies -624.028547 Eh
Sum of electronic and thermal Enthalpies -624.027602 Eh
Sum of electronic and thermal Free Energies -624.092713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5716 -0.0705 -0.0986 0.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5961 -97.3218 -101.5189 1.8993 3.2487 -3.8437

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