GENERAL INFO

Title: 000277870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24
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: -775.454390296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0137 -0.0773 -0.0678 0.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0168 -122.3631 -113.7864 0.6654 0.5747 0.0667

JOB |

Energies

Energy Value Units
SCF Done: -775.454392673 Eh
Zero-point correction 0.374544 Eh
Thermal correction to Energy 0.396002 Eh
Thermal correction to Enthalpy 0.396947 Eh
Thermal correction to Gibbs Free Energy 0.322572 Eh
Sum of electronic and zero-point Energies -775.079848 Eh
Sum of electronic and thermal Energies -775.058390 Eh
Sum of electronic and thermal Enthalpies -775.057446 Eh
Sum of electronic and thermal Free Energies -775.131821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 -0.0681 -0.0769 0.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0276 -113.7723 -122.3659 -0.6402 -0.6358 0.0201

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