GENERAL INFO

Title: 000278218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20
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: -468.602875344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0591 0.3249 0.1245 0.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1083 -75.3629 -76.4091 0.3864 -0.3592 -0.3888

JOB |

Energies

Energy Value Units
SCF Done: -468.602913741 Eh
Zero-point correction 0.290434 Eh
Thermal correction to Energy 0.302172 Eh
Thermal correction to Enthalpy 0.303117 Eh
Thermal correction to Gibbs Free Energy 0.254398 Eh
Sum of electronic and zero-point Energies -468.312480 Eh
Sum of electronic and thermal Energies -468.300741 Eh
Sum of electronic and thermal Enthalpies -468.299797 Eh
Sum of electronic and thermal Free Energies -468.348516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0507 -0.3237 -0.1310 0.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1227 -75.3411 -76.4287 -0.4158 0.3279 -0.3752

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