GENERAL INFO

Title: 000112069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88213
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: -809.335823099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2411 -0.4534 3.5916 5.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7164 -105.2488 -109.0990 12.6150 21.9665 -0.2201

JOB |

Energies

Energy Value Units
SCF Done: -809.335761544 Eh
Zero-point correction 0.335062 Eh
Thermal correction to Energy 0.355073 Eh
Thermal correction to Enthalpy 0.356017 Eh
Thermal correction to Gibbs Free Energy 0.287437 Eh
Sum of electronic and zero-point Energies -809.000700 Eh
Sum of electronic and thermal Energies -808.980688 Eh
Sum of electronic and thermal Enthalpies -808.979744 Eh
Sum of electronic and thermal Free Energies -809.048324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2520 0.5370 3.5680 5.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9138 -102.7838 -108.9373 15.6292 16.7352 -0.1132

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