GENERAL INFO

Title: 000110848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88815
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: -550.699988954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 -0.0369 -0.1068 0.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0827 -92.9573 -93.4407 0.4824 -0.9715 1.0274

JOB |

Energies

Energy Value Units
SCF Done: -550.699979554 Eh
Zero-point correction 0.408536 Eh
Thermal correction to Energy 0.428091 Eh
Thermal correction to Enthalpy 0.429035 Eh
Thermal correction to Gibbs Free Energy 0.358070 Eh
Sum of electronic and zero-point Energies -550.291443 Eh
Sum of electronic and thermal Energies -550.271889 Eh
Sum of electronic and thermal Enthalpies -550.270945 Eh
Sum of electronic and thermal Free Energies -550.341909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 -0.0385 -0.1061 0.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0892 -92.9226 -93.4662 0.4634 -0.9757 1.0185

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