GENERAL INFO

Title: 000222569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.281788441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3516 0.5423 1.2446 1.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0401 -98.4249 -105.2405 -1.3785 -1.5421 -3.6059

JOB |

Energies

Energy Value Units
SCF Done: -734.281778911 Eh
Zero-point correction 0.333971 Eh
Thermal correction to Energy 0.352632 Eh
Thermal correction to Enthalpy 0.353576 Eh
Thermal correction to Gibbs Free Energy 0.284607 Eh
Sum of electronic and zero-point Energies -733.947808 Eh
Sum of electronic and thermal Energies -733.929147 Eh
Sum of electronic and thermal Enthalpies -733.928203 Eh
Sum of electronic and thermal Free Energies -733.997172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4570 0.6110 1.1769 1.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5853 -98.7237 -104.3604 -1.4723 -1.9823 -3.7808

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