GENERAL INFO

Title: 000087844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18
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: -619.640323567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3049 0.5593 -0.1243 0.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6182 -94.2940 -92.5860 -2.7599 -3.4886 0.4318

JOB |

Energies

Energy Value Units
SCF Done: -619.640322591 Eh
Zero-point correction 0.289487 Eh
Thermal correction to Energy 0.304262 Eh
Thermal correction to Enthalpy 0.305206 Eh
Thermal correction to Gibbs Free Energy 0.246659 Eh
Sum of electronic and zero-point Energies -619.350836 Eh
Sum of electronic and thermal Energies -619.336061 Eh
Sum of electronic and thermal Enthalpies -619.335117 Eh
Sum of electronic and thermal Free Energies -619.393664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3244 -0.5582 -0.0676 0.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0948 -94.5144 -93.0090 1.1291 4.0913 -0.4495

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