GENERAL INFO

Title: 000119328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90210
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: -809.369548969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6812 5.2542 0.9788 5.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8391 -112.0804 -112.2485 -9.5197 -3.5226 -4.0995

JOB |

Energies

Energy Value Units
SCF Done: -809.369557562 Eh
Zero-point correction 0.339636 Eh
Thermal correction to Energy 0.357222 Eh
Thermal correction to Enthalpy 0.358167 Eh
Thermal correction to Gibbs Free Energy 0.297149 Eh
Sum of electronic and zero-point Energies -809.029921 Eh
Sum of electronic and thermal Energies -809.012335 Eh
Sum of electronic and thermal Enthalpies -809.011391 Eh
Sum of electronic and thermal Free Energies -809.072408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6411 5.2737 0.9415 5.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6989 -112.6019 -112.2671 -9.6034 -3.2947 -4.3306

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