GENERAL INFO

Title: 000012048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16
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: -275.942735619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0956 0.0289 0.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2225 -47.3793 -47.6439 0.0000 -0.0001 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -275.942717657 Eh
Zero-point correction 0.213372 Eh
Thermal correction to Energy 0.223242 Eh
Thermal correction to Enthalpy 0.224186 Eh
Thermal correction to Gibbs Free Energy 0.178015 Eh
Sum of electronic and zero-point Energies -275.729345 Eh
Sum of electronic and thermal Energies -275.719476 Eh
Sum of electronic and thermal Enthalpies -275.718531 Eh
Sum of electronic and thermal Free Energies -275.764703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0965 0.0253 0.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2224 -47.3746 -47.6444 0.0000 0.0001 -0.0030

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