GENERAL INFO

Title: 000186107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -542.349142974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6559 -0.0390 -0.0106 0.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9364 -77.3621 -88.9318 -0.3254 -3.0863 -2.5028

JOB |

Energies

Energy Value Units
SCF Done: -542.349084106 Eh
Zero-point correction 0.255829 Eh
Thermal correction to Energy 0.268499 Eh
Thermal correction to Enthalpy 0.269443 Eh
Thermal correction to Gibbs Free Energy 0.216494 Eh
Sum of electronic and zero-point Energies -542.093255 Eh
Sum of electronic and thermal Energies -542.080585 Eh
Sum of electronic and thermal Enthalpies -542.079641 Eh
Sum of electronic and thermal Free Energies -542.132590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6556 -0.0379 0.0019 0.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2498 -77.1149 -89.0769 0.2008 -3.3389 1.8173

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