GENERAL INFO

Title: 000167852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -808.201792742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8635 -1.3665 -1.6761 6.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3596 -114.6193 -103.3245 -13.8291 1.5509 -1.1574

JOB |

Energies

Energy Value Units
SCF Done: -808.201785593 Eh
Zero-point correction 0.318987 Eh
Thermal correction to Energy 0.335844 Eh
Thermal correction to Enthalpy 0.336789 Eh
Thermal correction to Gibbs Free Energy 0.275433 Eh
Sum of electronic and zero-point Energies -807.882799 Eh
Sum of electronic and thermal Energies -807.865941 Eh
Sum of electronic and thermal Enthalpies -807.864997 Eh
Sum of electronic and thermal Free Energies -807.926353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8696 1.2041 -1.7766 6.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2326 -115.3985 -103.4951 -13.8737 -2.0588 1.1647

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