GENERAL INFO

Title: 000186728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -846.266419392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6825 5.1621 1.6426 6.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1825 -113.7193 -115.7899 -3.5630 2.8743 -3.6247

JOB |

Energies

Energy Value Units
SCF Done: -846.266431569 Eh
Zero-point correction 0.320620 Eh
Thermal correction to Energy 0.340438 Eh
Thermal correction to Enthalpy 0.341382 Eh
Thermal correction to Gibbs Free Energy 0.273026 Eh
Sum of electronic and zero-point Energies -845.945812 Eh
Sum of electronic and thermal Energies -845.925994 Eh
Sum of electronic and thermal Enthalpies -845.925049 Eh
Sum of electronic and thermal Free Energies -845.993405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5783 5.1921 1.7138 6.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1673 -113.6307 -115.9743 -3.9074 2.5707 -3.7026

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