GENERAL INFO

Title: 000268183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16
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: -542.307992312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6763 0.2222 -0.1979 0.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5293 -78.5786 -85.2311 -0.7471 -2.3860 -2.2753

JOB |

Energies

Energy Value Units
SCF Done: -542.307911275 Eh
Zero-point correction 0.258727 Eh
Thermal correction to Energy 0.269782 Eh
Thermal correction to Enthalpy 0.270727 Eh
Thermal correction to Gibbs Free Energy 0.221316 Eh
Sum of electronic and zero-point Energies -542.049184 Eh
Sum of electronic and thermal Energies -542.038129 Eh
Sum of electronic and thermal Enthalpies -542.037185 Eh
Sum of electronic and thermal Free Energies -542.086595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6772 -0.2660 0.1258 0.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5743 -77.8978 -85.9923 0.1485 2.4006 -0.3476

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