GENERAL INFO

Title: 000037269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -996.574503075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3626 4.7923 2.6470 5.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3217 -117.7160 -130.1067 -5.8465 -6.9656 -9.2308

JOB |

Energies

Energy Value Units
SCF Done: -996.574520281 Eh
Zero-point correction 0.332895 Eh
Thermal correction to Energy 0.352672 Eh
Thermal correction to Enthalpy 0.353616 Eh
Thermal correction to Gibbs Free Energy 0.283773 Eh
Sum of electronic and zero-point Energies -996.241625 Eh
Sum of electronic and thermal Energies -996.221849 Eh
Sum of electronic and thermal Enthalpies -996.220905 Eh
Sum of electronic and thermal Free Energies -996.290747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3041 -5.4542 -0.5153 5.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4626 -130.0821 -117.5764 -9.7717 2.5594 8.9420

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