GENERAL INFO

Title: 000011229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7380
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: -275.944019997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0059 -0.0002 0.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7435 -48.0136 -47.8919 0.0016 0.5017 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -275.944116563 Eh
Zero-point correction 0.212988 Eh
Thermal correction to Energy 0.222717 Eh
Thermal correction to Enthalpy 0.223661 Eh
Thermal correction to Gibbs Free Energy 0.179637 Eh
Sum of electronic and zero-point Energies -275.731129 Eh
Sum of electronic and thermal Energies -275.721400 Eh
Sum of electronic and thermal Enthalpies -275.720456 Eh
Sum of electronic and thermal Free Energies -275.764480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0056 0.0002 0.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7777 -48.0128 -47.8556 0.0008 -0.5059 0.0008

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