GENERAL INFO

Title: 000016295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10838
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: -428.164656107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4578 0.0079 0.0622 0.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1986 -66.8544 -69.4188 0.7458 -1.0338 3.9199

JOB |

Energies

Energy Value Units
SCF Done: -428.164680595 Eh
Zero-point correction 0.237150 Eh
Thermal correction to Energy 0.248545 Eh
Thermal correction to Enthalpy 0.249489 Eh
Thermal correction to Gibbs Free Energy 0.200505 Eh
Sum of electronic and zero-point Energies -427.927530 Eh
Sum of electronic and thermal Energies -427.916135 Eh
Sum of electronic and thermal Enthalpies -427.915191 Eh
Sum of electronic and thermal Free Energies -427.964175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4579 -0.0206 0.0601 0.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3164 -65.8133 -70.4712 0.5751 1.0862 -3.4116

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