GENERAL INFO

Title: 000190490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116387
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: -550.690994933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0265 0.0108 0.0244 0.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8944 -93.5090 -94.6352 -0.7674 0.4401 0.1115

JOB |

Energies

Energy Value Units
SCF Done: -550.690962418 Eh
Zero-point correction 0.407151 Eh
Thermal correction to Energy 0.426291 Eh
Thermal correction to Enthalpy 0.427235 Eh
Thermal correction to Gibbs Free Energy 0.360349 Eh
Sum of electronic and zero-point Energies -550.283811 Eh
Sum of electronic and thermal Energies -550.264671 Eh
Sum of electronic and thermal Enthalpies -550.263727 Eh
Sum of electronic and thermal Free Energies -550.330613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 0.0108 -0.0228 0.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9393 -93.4310 -94.6685 0.6686 0.4890 -0.0445

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