GENERAL INFO

Title: 000140800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73854
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: -696.953536299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5592 -97.6835 -114.7621 -0.1499 0.0047 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -696.953536570 Eh
Zero-point correction 0.325899 Eh
Thermal correction to Energy 0.341188 Eh
Thermal correction to Enthalpy 0.342132 Eh
Thermal correction to Gibbs Free Energy 0.281553 Eh
Sum of electronic and zero-point Energies -696.627637 Eh
Sum of electronic and thermal Energies -696.612348 Eh
Sum of electronic and thermal Enthalpies -696.611404 Eh
Sum of electronic and thermal Free Energies -696.671983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5590 -97.6836 -114.7622 0.1524 0.0044 -0.0097

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