GENERAL INFO

Title: 000158707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1033.38381473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2272 -4.6808 -0.7594 7.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5605 -146.1125 -127.6272 -1.4196 8.1341 9.4823

JOB |

Energies

Energy Value Units
SCF Done: -1033.38375887 Eh
Zero-point correction 0.313074 Eh
Thermal correction to Energy 0.332886 Eh
Thermal correction to Enthalpy 0.333830 Eh
Thermal correction to Gibbs Free Energy 0.265021 Eh
Sum of electronic and zero-point Energies -1033.070685 Eh
Sum of electronic and thermal Energies -1033.050873 Eh
Sum of electronic and thermal Enthalpies -1033.049929 Eh
Sum of electronic and thermal Free Energies -1033.118738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4535 -4.4511 -0.5007 7.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4928 -146.2942 -128.4547 -1.6566 9.2924 9.4502

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