GENERAL INFO

Title: 000145244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79481
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: -548.319610922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0989 0.0314 0.0270 0.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7654 -91.0956 -89.5964 0.0326 0.4990 -0.0763

JOB |

Energies

Energy Value Units
SCF Done: -548.319839635 Eh
Zero-point correction 0.369767 Eh
Thermal correction to Energy 0.384613 Eh
Thermal correction to Enthalpy 0.385557 Eh
Thermal correction to Gibbs Free Energy 0.328777 Eh
Sum of electronic and zero-point Energies -547.950073 Eh
Sum of electronic and thermal Energies -547.935227 Eh
Sum of electronic and thermal Enthalpies -547.934283 Eh
Sum of electronic and thermal Free Energies -547.991063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0964 -0.0364 0.0285 0.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7561 -91.0863 -89.5981 -0.0228 -0.5000 0.0978

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