GENERAL INFO

Title: 000010044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7883
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: -275.943310077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 0.0015 -0.0882 0.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7847 -48.3884 -47.7616 -0.0006 0.3123 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -275.943321140 Eh
Zero-point correction 0.211892 Eh
Thermal correction to Energy 0.221802 Eh
Thermal correction to Enthalpy 0.222746 Eh
Thermal correction to Gibbs Free Energy 0.178253 Eh
Sum of electronic and zero-point Energies -275.731429 Eh
Sum of electronic and thermal Energies -275.721519 Eh
Sum of electronic and thermal Enthalpies -275.720575 Eh
Sum of electronic and thermal Free Energies -275.765068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 0.0012 -0.0883 0.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7964 -48.3883 -47.7475 0.0001 0.3114 -0.0028

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