GENERAL INFO

Title: 000207505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123520
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: -809.396319715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8254 0.5792 0.8630 2.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4343 -101.2341 -116.8004 -2.7066 -4.8787 3.8169

JOB |

Energies

Energy Value Units
SCF Done: -809.396292771 Eh
Zero-point correction 0.336975 Eh
Thermal correction to Energy 0.357462 Eh
Thermal correction to Enthalpy 0.358406 Eh
Thermal correction to Gibbs Free Energy 0.285147 Eh
Sum of electronic and zero-point Energies -809.059317 Eh
Sum of electronic and thermal Energies -809.038831 Eh
Sum of electronic and thermal Enthalpies -809.037887 Eh
Sum of electronic and thermal Free Energies -809.111146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8320 -0.2429 -0.9988 2.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5690 -102.1940 -116.1201 2.3068 6.3821 2.9565

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