GENERAL INFO

Title: 000137912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22
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: -469.750229306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 0.0066 0.4158 0.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8947 -77.9295 -79.2425 0.4988 0.0103 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -469.750197689 Eh
Zero-point correction 0.304773 Eh
Thermal correction to Energy 0.320155 Eh
Thermal correction to Enthalpy 0.321099 Eh
Thermal correction to Gibbs Free Energy 0.262945 Eh
Sum of electronic and zero-point Energies -469.445425 Eh
Sum of electronic and thermal Energies -469.430043 Eh
Sum of electronic and thermal Enthalpies -469.429099 Eh
Sum of electronic and thermal Free Energies -469.487252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0025 0.4159 0.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8176 -78.0051 -79.1920 0.0876 -0.0171 -0.0041

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