GENERAL INFO

Title: 000069823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -548.234461455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3955 0.8134 -0.1611 0.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7661 -86.9300 -90.4568 4.5726 -0.3116 -2.3380

JOB |

Energies

Energy Value Units
SCF Done: -548.234473846 Eh
Zero-point correction 0.362078 Eh
Thermal correction to Energy 0.380907 Eh
Thermal correction to Enthalpy 0.381852 Eh
Thermal correction to Gibbs Free Energy 0.311773 Eh
Sum of electronic and zero-point Energies -547.872396 Eh
Sum of electronic and thermal Energies -547.853566 Eh
Sum of electronic and thermal Enthalpies -547.852622 Eh
Sum of electronic and thermal Free Energies -547.922701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3871 -0.8088 0.1999 0.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8595 -87.2955 -90.2385 -4.8712 0.6215 -2.4605

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