GENERAL INFO

Title: 000161813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101513
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: -809.340871304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6973 -2.5790 1.6040 3.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7287 -109.0911 -113.2845 2.0400 -1.9648 -0.6412

JOB |

Energies

Energy Value Units
SCF Done: -809.340892061 Eh
Zero-point correction 0.335996 Eh
Thermal correction to Energy 0.355373 Eh
Thermal correction to Enthalpy 0.356317 Eh
Thermal correction to Gibbs Free Energy 0.291132 Eh
Sum of electronic and zero-point Energies -809.004896 Eh
Sum of electronic and thermal Energies -808.985519 Eh
Sum of electronic and thermal Enthalpies -808.984575 Eh
Sum of electronic and thermal Free Energies -809.049760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7370 2.5678 1.6041 3.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7958 -109.0616 -113.2691 2.1889 2.0931 0.6695

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