GENERAL INFO

Title: 000143973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -466.188066941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2837 0.1215 -0.0456 0.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2856 -76.5525 -70.4708 -0.1104 0.0364 2.5807

JOB |

Energies

Energy Value Units
SCF Done: -466.188072641 Eh
Zero-point correction 0.242771 Eh
Thermal correction to Energy 0.254610 Eh
Thermal correction to Enthalpy 0.255555 Eh
Thermal correction to Gibbs Free Energy 0.205154 Eh
Sum of electronic and zero-point Energies -465.945302 Eh
Sum of electronic and thermal Energies -465.933462 Eh
Sum of electronic and thermal Enthalpies -465.932518 Eh
Sum of electronic and thermal Free Energies -465.982919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2908 -0.1133 0.0025 0.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3858 -77.4623 -69.5265 0.6595 -0.0124 0.1611

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