GENERAL INFO

Title: 000235024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18
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: -543.449343033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3553 0.0000 0.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1790 -80.6604 -86.6154 0.0001 0.1241 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -543.449342995 Eh
Zero-point correction 0.277964 Eh
Thermal correction to Energy 0.291583 Eh
Thermal correction to Enthalpy 0.292527 Eh
Thermal correction to Gibbs Free Energy 0.235690 Eh
Sum of electronic and zero-point Energies -543.171379 Eh
Sum of electronic and thermal Energies -543.157760 Eh
Sum of electronic and thermal Enthalpies -543.156816 Eh
Sum of electronic and thermal Free Energies -543.213653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3553 0.0000 0.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1789 -80.6594 -86.6155 0.0000 0.1185 0.0000

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