GENERAL INFO

Title: 000144559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77110
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: -428.120785298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 0.5345 -0.0504 0.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6618 -64.2300 -69.5851 0.3725 -0.9780 1.9804

JOB |

Energies

Energy Value Units
SCF Done: -428.120786073 Eh
Zero-point correction 0.240001 Eh
Thermal correction to Energy 0.249910 Eh
Thermal correction to Enthalpy 0.250855 Eh
Thermal correction to Gibbs Free Energy 0.205308 Eh
Sum of electronic and zero-point Energies -427.880785 Eh
Sum of electronic and thermal Energies -427.870876 Eh
Sum of electronic and thermal Enthalpies -427.869932 Eh
Sum of electronic and thermal Free Energies -427.915478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 0.5344 -0.0515 0.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6540 -64.2303 -69.6053 0.3243 -0.9956 1.9741

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