GENERAL INFO

Title: 000023711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 4
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: -690.703412415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0116 -0.1949 0.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1007 -93.6486 -82.5472 4.6850 -0.0102 -0.6231

JOB |

Energies

Energy Value Units
SCF Done: -690.703418093 Eh
Zero-point correction 0.244479 Eh
Thermal correction to Energy 0.261274 Eh
Thermal correction to Enthalpy 0.262219 Eh
Thermal correction to Gibbs Free Energy 0.198559 Eh
Sum of electronic and zero-point Energies -690.458939 Eh
Sum of electronic and thermal Energies -690.442144 Eh
Sum of electronic and thermal Enthalpies -690.441199 Eh
Sum of electronic and thermal Free Energies -690.504859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0022 0.1951 0.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0453 -93.7361 -82.4962 -4.4481 -0.0055 -0.0403

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