GENERAL INFO

Title: 000248890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.373966157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6888 1.2584 2.1339 2.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2741 -103.0287 -113.9488 -8.1540 -6.6784 -2.4349

JOB |

Energies

Energy Value Units
SCF Done: -809.373868845 Eh
Zero-point correction 0.335940 Eh
Thermal correction to Energy 0.356819 Eh
Thermal correction to Enthalpy 0.357763 Eh
Thermal correction to Gibbs Free Energy 0.284194 Eh
Sum of electronic and zero-point Energies -809.037929 Eh
Sum of electronic and thermal Energies -809.017050 Eh
Sum of electronic and thermal Enthalpies -809.016106 Eh
Sum of electronic and thermal Free Energies -809.089675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5362 -1.2928 2.1569 2.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4404 -104.4312 -114.3163 -7.5690 6.2575 2.9612

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