GENERAL INFO

Title: 000138127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70443
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: -428.177557530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2920 0.3247 0.0005 0.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0399 -64.1001 -71.7350 -0.8872 -0.0014 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -428.177559868 Eh
Zero-point correction 0.235870 Eh
Thermal correction to Energy 0.248054 Eh
Thermal correction to Enthalpy 0.248998 Eh
Thermal correction to Gibbs Free Energy 0.198105 Eh
Sum of electronic and zero-point Energies -427.941690 Eh
Sum of electronic and thermal Energies -427.929506 Eh
Sum of electronic and thermal Enthalpies -427.928561 Eh
Sum of electronic and thermal Free Energies -427.979455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2939 0.3231 -0.0005 0.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0037 -64.1447 -71.7350 0.8743 -0.0013 0.0002

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