GENERAL INFO

Title: 000241654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O3
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: -846.269673824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0324 3.0069 1.6262 3.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9141 -120.5279 -117.4020 7.4628 -0.2647 -7.0868

JOB |

Energies

Energy Value Units
SCF Done: -846.269665698 Eh
Zero-point correction 0.323875 Eh
Thermal correction to Energy 0.341120 Eh
Thermal correction to Enthalpy 0.342065 Eh
Thermal correction to Gibbs Free Energy 0.278072 Eh
Sum of electronic and zero-point Energies -845.945791 Eh
Sum of electronic and thermal Energies -845.928545 Eh
Sum of electronic and thermal Enthalpies -845.927601 Eh
Sum of electronic and thermal Free Energies -845.991593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 -3.2685 -0.9724 3.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1811 -126.3916 -112.1769 5.7196 5.5032 -2.0843

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