GENERAL INFO

Title: 000261349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O
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: -854.158752864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2293 -0.7471 1.1218 1.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6177 -129.2142 -129.6823 8.7595 -5.7312 0.5056

JOB |

Energies

Energy Value Units
SCF Done: -854.158761696 Eh
Zero-point correction 0.452521 Eh
Thermal correction to Energy 0.472865 Eh
Thermal correction to Enthalpy 0.473809 Eh
Thermal correction to Gibbs Free Energy 0.406275 Eh
Sum of electronic and zero-point Energies -853.706240 Eh
Sum of electronic and thermal Energies -853.685897 Eh
Sum of electronic and thermal Enthalpies -853.684953 Eh
Sum of electronic and thermal Free Energies -853.752487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2345 0.7520 -1.1173 1.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5199 -129.2990 -129.6361 -8.6794 5.6115 0.4944

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