GENERAL INFO

Title: 000062507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -727.628549413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4947 -0.5902 0.5383 0.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1641 -94.5426 -77.4670 0.1187 8.0623 2.6126

JOB |

Energies

Energy Value Units
SCF Done: -727.628549351 Eh
Zero-point correction 0.244497 Eh
Thermal correction to Energy 0.260560 Eh
Thermal correction to Enthalpy 0.261504 Eh
Thermal correction to Gibbs Free Energy 0.197000 Eh
Sum of electronic and zero-point Energies -727.384052 Eh
Sum of electronic and thermal Energies -727.367989 Eh
Sum of electronic and thermal Enthalpies -727.367045 Eh
Sum of electronic and thermal Free Energies -727.431549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4949 -0.5916 0.5366 0.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7265 -94.5387 -77.7899 0.2612 8.8343 1.9292

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