GENERAL INFO

Title: 000170651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 3
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: -809.372469485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5814 -2.7870 -1.4139 4.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9565 -121.2294 -106.5124 1.7901 -7.0511 -4.8979

JOB |

Energies

Energy Value Units
SCF Done: -809.372472472 Eh
Zero-point correction 0.340265 Eh
Thermal correction to Energy 0.357885 Eh
Thermal correction to Enthalpy 0.358829 Eh
Thermal correction to Gibbs Free Energy 0.297774 Eh
Sum of electronic and zero-point Energies -809.032208 Eh
Sum of electronic and thermal Energies -809.014587 Eh
Sum of electronic and thermal Enthalpies -809.013643 Eh
Sum of electronic and thermal Free Energies -809.074699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5401 -2.8551 1.3519 4.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8528 -121.8904 -106.3298 -1.6770 -6.9936 4.6348

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