GENERAL INFO

Title: 000255915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O2
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: -969.745887841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3133 2.3789 -1.3027 2.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9055 -135.2035 -142.1046 -0.1280 0.5862 1.0383

JOB |

Energies

Energy Value Units
SCF Done: -969.745904798 Eh
Zero-point correction 0.506745 Eh
Thermal correction to Energy 0.529884 Eh
Thermal correction to Enthalpy 0.530828 Eh
Thermal correction to Gibbs Free Energy 0.456872 Eh
Sum of electronic and zero-point Energies -969.239160 Eh
Sum of electronic and thermal Energies -969.216021 Eh
Sum of electronic and thermal Enthalpies -969.215077 Eh
Sum of electronic and thermal Free Energies -969.289033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3095 -2.4400 -1.1852 2.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9136 -135.3386 -141.9539 -0.0974 -0.5723 -1.3397

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