GENERAL INFO

Title: 000186449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110410
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: -996.581749023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8177 -2.3574 4.2597 5.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8442 -126.7944 -123.5046 -0.5570 8.3260 7.4147

JOB |

Energies

Energy Value Units
SCF Done: -996.581711414 Eh
Zero-point correction 0.328888 Eh
Thermal correction to Energy 0.351303 Eh
Thermal correction to Enthalpy 0.352247 Eh
Thermal correction to Gibbs Free Energy 0.274233 Eh
Sum of electronic and zero-point Energies -996.252823 Eh
Sum of electronic and thermal Energies -996.230409 Eh
Sum of electronic and thermal Enthalpies -996.229465 Eh
Sum of electronic and thermal Free Energies -996.307478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0461 4.5192 -1.3918 5.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1278 -126.4939 -125.0541 -8.1879 1.8599 7.6786

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