GENERAL INFO

Title: 000033046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22075
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: -428.173274732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2425 0.7105 -0.1499 0.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2864 -64.3730 -71.4091 -0.4983 1.3987 -1.6236

JOB |

Energies

Energy Value Units
SCF Done: -428.173246104 Eh
Zero-point correction 0.237165 Eh
Thermal correction to Energy 0.248999 Eh
Thermal correction to Enthalpy 0.249944 Eh
Thermal correction to Gibbs Free Energy 0.199973 Eh
Sum of electronic and zero-point Energies -427.936081 Eh
Sum of electronic and thermal Energies -427.924247 Eh
Sum of electronic and thermal Enthalpies -427.923302 Eh
Sum of electronic and thermal Free Energies -427.973274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1387 0.7356 0.1595 0.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1934 -64.6998 -71.3609 0.3462 1.6594 1.4749

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