GENERAL INFO

Title: 000141738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12
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: -273.512365965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7768 0.0000 0.0104 0.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3095 -48.4374 -41.4569 0.0000 0.2787 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -273.512365938 Eh
Zero-point correction 0.166838 Eh
Thermal correction to Energy 0.175699 Eh
Thermal correction to Enthalpy 0.176643 Eh
Thermal correction to Gibbs Free Energy 0.133591 Eh
Sum of electronic and zero-point Energies -273.345528 Eh
Sum of electronic and thermal Energies -273.336667 Eh
Sum of electronic and thermal Enthalpies -273.335723 Eh
Sum of electronic and thermal Free Energies -273.378775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7768 0.0000 0.0061 0.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4845 -48.4374 -41.4539 0.0000 -0.2653 -0.0006

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