GENERAL INFO

Title: 000246879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H36O
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: -933.852717528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8021 1.0849 -1.3341 1.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5984 -143.5693 -145.8427 -2.5087 4.7392 2.5607

JOB |

Energies

Energy Value Units
SCF Done: -933.852647518 Eh
Zero-point correction 0.531358 Eh
Thermal correction to Energy 0.554262 Eh
Thermal correction to Enthalpy 0.555206 Eh
Thermal correction to Gibbs Free Energy 0.482952 Eh
Sum of electronic and zero-point Energies -933.321289 Eh
Sum of electronic and thermal Energies -933.298385 Eh
Sum of electronic and thermal Enthalpies -933.297441 Eh
Sum of electronic and thermal Free Energies -933.369696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8333 0.9050 -1.4440 1.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4922 -142.9502 -146.7133 -1.7494 4.7332 2.2090

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