GENERAL INFO

Title: 000023296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30
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: -550.697745552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0732 -0.0508 -0.0522 0.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2884 -93.9998 -93.9309 0.4805 0.9464 -0.3516

JOB |

Energies

Energy Value Units
SCF Done: -550.697634658 Eh
Zero-point correction 0.407513 Eh
Thermal correction to Energy 0.427122 Eh
Thermal correction to Enthalpy 0.428066 Eh
Thermal correction to Gibbs Free Energy 0.355715 Eh
Sum of electronic and zero-point Energies -550.290122 Eh
Sum of electronic and thermal Energies -550.270513 Eh
Sum of electronic and thermal Enthalpies -550.269569 Eh
Sum of electronic and thermal Free Energies -550.341919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0739 -0.0486 0.0534 0.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3070 -93.9693 -93.9423 -0.4551 0.9684 0.3418

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