GENERAL INFO

Title: 000108461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20
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: -696.956279291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7501 -0.6124 -0.4203 1.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1974 -106.4676 -104.7920 3.8086 -0.1392 -0.4568

JOB |

Energies

Energy Value Units
SCF Done: -696.956199257 Eh
Zero-point correction 0.325593 Eh
Thermal correction to Energy 0.341138 Eh
Thermal correction to Enthalpy 0.342082 Eh
Thermal correction to Gibbs Free Energy 0.281956 Eh
Sum of electronic and zero-point Energies -696.630606 Eh
Sum of electronic and thermal Energies -696.615061 Eh
Sum of electronic and thermal Enthalpies -696.614117 Eh
Sum of electronic and thermal Free Energies -696.674243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7877 -0.6971 0.0936 1.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9096 -106.4428 -105.2168 2.2697 -2.5141 0.9918

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