GENERAL INFO

Title: 000009245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8166
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: -273.518184236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1810 0.0036 -0.1552 0.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7826 -44.6446 -43.7723 0.1011 0.9003 0.0838

JOB |

Energies

Energy Value Units
SCF Done: -273.518177411 Eh
Zero-point correction 0.172533 Eh
Thermal correction to Energy 0.178901 Eh
Thermal correction to Enthalpy 0.179845 Eh
Thermal correction to Gibbs Free Energy 0.142692 Eh
Sum of electronic and zero-point Energies -273.345644 Eh
Sum of electronic and thermal Energies -273.339276 Eh
Sum of electronic and thermal Enthalpies -273.338332 Eh
Sum of electronic and thermal Free Energies -273.375485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1804 -0.0054 -0.1558 0.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7907 -44.6430 -43.7743 0.1078 -0.9025 -0.0914

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