GENERAL INFO

Title: 000251337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3
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: -806.989796651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7570 1.2956 -2.1778 3.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4094 -106.3316 -103.5548 -5.3083 6.2647 -2.1789

JOB |

Energies

Energy Value Units
SCF Done: -806.989800609 Eh
Zero-point correction 0.296427 Eh
Thermal correction to Energy 0.313401 Eh
Thermal correction to Enthalpy 0.314345 Eh
Thermal correction to Gibbs Free Energy 0.249702 Eh
Sum of electronic and zero-point Energies -806.693373 Eh
Sum of electronic and thermal Energies -806.676400 Eh
Sum of electronic and thermal Enthalpies -806.675456 Eh
Sum of electronic and thermal Free Energies -806.740099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5812 1.0296 2.4386 3.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9670 -107.7677 -103.5040 3.8260 6.9477 0.6646

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