GENERAL INFO

Title: 000102347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 2
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: -969.772037882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2569 -0.8278 -0.7321 2.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2375 -134.9763 -142.1145 -3.0909 14.9744 0.2139

JOB |

Energies

Energy Value Units
SCF Done: -969.771946782 Eh
Zero-point correction 0.507019 Eh
Thermal correction to Energy 0.529966 Eh
Thermal correction to Enthalpy 0.530911 Eh
Thermal correction to Gibbs Free Energy 0.457741 Eh
Sum of electronic and zero-point Energies -969.264928 Eh
Sum of electronic and thermal Energies -969.241980 Eh
Sum of electronic and thermal Enthalpies -969.241036 Eh
Sum of electronic and thermal Free Energies -969.314205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2601 -0.7962 0.7572 2.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5315 -135.0517 -142.0262 3.6389 14.7952 -0.4769

Report data Creative Commons License
This HTML file Creative Commons License