GENERAL INFO

Title: 000010864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6327
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: -428.167781918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5368 -0.0076 0.0114 0.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4053 -63.0965 -71.3730 0.1587 2.7255 -0.3239

JOB |

Energies

Energy Value Units
SCF Done: -428.167814815 Eh
Zero-point correction 0.237877 Eh
Thermal correction to Energy 0.249501 Eh
Thermal correction to Enthalpy 0.250445 Eh
Thermal correction to Gibbs Free Energy 0.198717 Eh
Sum of electronic and zero-point Energies -427.929938 Eh
Sum of electronic and thermal Energies -427.918314 Eh
Sum of electronic and thermal Enthalpies -427.917370 Eh
Sum of electronic and thermal Free Energies -427.969098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5369 0.0053 -0.0120 0.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6505 -63.1446 -71.3383 0.1619 -2.7185 0.7011

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