GENERAL INFO

Title: 000190787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 5
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: -958.466837939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8283 5.0649 3.3933 6.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9872 -116.8642 -116.8307 7.3823 12.7321 -10.4462

JOB |

Energies

Energy Value Units
SCF Done: -958.466896763 Eh
Zero-point correction 0.325232 Eh
Thermal correction to Energy 0.345211 Eh
Thermal correction to Enthalpy 0.346155 Eh
Thermal correction to Gibbs Free Energy 0.277139 Eh
Sum of electronic and zero-point Energies -958.141665 Eh
Sum of electronic and thermal Energies -958.121686 Eh
Sum of electronic and thermal Enthalpies -958.120742 Eh
Sum of electronic and thermal Free Energies -958.189758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0287 5.0362 3.3808 6.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6666 -115.9511 -119.7572 6.2377 13.4205 -10.6461

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