GENERAL INFO

Title: 000143185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75807
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: -548.264461108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -0.0948 0.0029 0.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8594 -88.9770 -90.9969 0.0127 0.9355 -0.0634

JOB |

Energies

Energy Value Units
SCF Done: -548.264471005 Eh
Zero-point correction 0.360151 Eh
Thermal correction to Energy 0.379373 Eh
Thermal correction to Enthalpy 0.380317 Eh
Thermal correction to Gibbs Free Energy 0.314952 Eh
Sum of electronic and zero-point Energies -547.904320 Eh
Sum of electronic and thermal Energies -547.885098 Eh
Sum of electronic and thermal Enthalpies -547.884154 Eh
Sum of electronic and thermal Free Energies -547.949519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0951 0.0009 0.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8159 -88.9733 -91.0418 -0.0010 0.8842 -0.0046

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