GENERAL INFO

Title: 000299118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18
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: -619.655385081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9318 0.0000 0.0000 0.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6347 -89.0655 -100.7691 0.0000 0.0003 -1.1557

JOB |

Energies

Energy Value Units
SCF Done: -619.655407139 Eh
Zero-point correction 0.289124 Eh
Thermal correction to Energy 0.303240 Eh
Thermal correction to Enthalpy 0.304184 Eh
Thermal correction to Gibbs Free Energy 0.250317 Eh
Sum of electronic and zero-point Energies -619.366284 Eh
Sum of electronic and thermal Energies -619.352167 Eh
Sum of electronic and thermal Enthalpies -619.351223 Eh
Sum of electronic and thermal Free Energies -619.405090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9307 0.0000 0.0000 0.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9174 -88.9555 -100.8794 0.0000 0.0000 -0.2343

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