GENERAL INFO

Title: 000021240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -428.172324280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0501 0.0010 -0.1543 0.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6088 -64.4379 -71.1507 -0.0513 2.9874 0.0490

JOB |

Energies

Energy Value Units
SCF Done: -428.172323129 Eh
Zero-point correction 0.236540 Eh
Thermal correction to Energy 0.247595 Eh
Thermal correction to Enthalpy 0.248539 Eh
Thermal correction to Gibbs Free Energy 0.199777 Eh
Sum of electronic and zero-point Energies -427.935783 Eh
Sum of electronic and thermal Energies -427.924729 Eh
Sum of electronic and thermal Enthalpies -427.923784 Eh
Sum of electronic and thermal Free Energies -427.972547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0506 0.0003 0.1541 0.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6328 -64.4378 -71.1496 -0.0028 -3.0254 0.0029

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