GENERAL INFO

Title: 000178130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104784
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: -809.428426906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7140 2.7376 1.1221 3.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9364 -119.6932 -110.9852 9.8910 -3.4208 -6.9759

JOB |

Energies

Energy Value Units
SCF Done: -809.428404272 Eh
Zero-point correction 0.337020 Eh
Thermal correction to Energy 0.357028 Eh
Thermal correction to Enthalpy 0.357972 Eh
Thermal correction to Gibbs Free Energy 0.286411 Eh
Sum of electronic and zero-point Energies -809.091385 Eh
Sum of electronic and thermal Energies -809.071376 Eh
Sum of electronic and thermal Enthalpies -809.070432 Eh
Sum of electronic and thermal Free Energies -809.141994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7385 -2.8752 0.6702 3.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1742 -121.5327 -108.9310 9.5481 4.9199 5.1393

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