GENERAL INFO

Title: 000011542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7133
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: -275.945793920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0050 -0.0005 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2536 -48.0137 -47.5940 0.0477 0.0070 -0.0164

JOB |

Energies

Energy Value Units
SCF Done: -275.945790387 Eh
Zero-point correction 0.212318 Eh
Thermal correction to Energy 0.222250 Eh
Thermal correction to Enthalpy 0.223195 Eh
Thermal correction to Gibbs Free Energy 0.178233 Eh
Sum of electronic and zero-point Energies -275.733473 Eh
Sum of electronic and thermal Energies -275.723540 Eh
Sum of electronic and thermal Enthalpies -275.722596 Eh
Sum of electronic and thermal Free Energies -275.767557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0051 -0.0001 0.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2539 -48.0143 -47.5932 0.0472 0.0018 0.0011

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