GENERAL INFO

Title: 000018849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14
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: -274.727713754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0713 -0.0182 0.0772 0.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6522 -47.6644 -44.3836 0.9101 0.4289 0.2689

JOB |

Energies

Energy Value Units
SCF Done: -274.727709840 Eh
Zero-point correction 0.189259 Eh
Thermal correction to Energy 0.198892 Eh
Thermal correction to Enthalpy 0.199836 Eh
Thermal correction to Gibbs Free Energy 0.154785 Eh
Sum of electronic and zero-point Energies -274.538450 Eh
Sum of electronic and thermal Energies -274.528818 Eh
Sum of electronic and thermal Enthalpies -274.527874 Eh
Sum of electronic and thermal Free Energies -274.572925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0723 0.0181 -0.0762 0.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6745 -47.6465 -44.3736 -0.9310 -0.4118 0.3135

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