GENERAL INFO

Title: 000234228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28
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: -777.847558330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1429 0.0164 -0.0123 0.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7353 -117.4059 -126.7051 0.1105 0.0024 0.1878

JOB |

Energies

Energy Value Units
SCF Done: -777.847608964 Eh
Zero-point correction 0.421105 Eh
Thermal correction to Energy 0.441999 Eh
Thermal correction to Enthalpy 0.442943 Eh
Thermal correction to Gibbs Free Energy 0.374364 Eh
Sum of electronic and zero-point Energies -777.426504 Eh
Sum of electronic and thermal Energies -777.405610 Eh
Sum of electronic and thermal Enthalpies -777.404666 Eh
Sum of electronic and thermal Free Energies -777.473245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1428 -0.0191 -0.0125 0.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7567 -117.4011 -126.7055 0.1377 0.0170 -0.1781

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