GENERAL INFO

Title: 000086577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58488
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: -690.725681379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9472 -1.1356 -0.3741 1.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5908 -83.2017 -92.6260 -0.7331 -2.0831 1.9631

JOB |

Energies

Energy Value Units
SCF Done: -690.725733856 Eh
Zero-point correction 0.249665 Eh
Thermal correction to Energy 0.264343 Eh
Thermal correction to Enthalpy 0.265287 Eh
Thermal correction to Gibbs Free Energy 0.206213 Eh
Sum of electronic and zero-point Energies -690.476069 Eh
Sum of electronic and thermal Energies -690.461391 Eh
Sum of electronic and thermal Enthalpies -690.460447 Eh
Sum of electronic and thermal Free Energies -690.519521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0212 1.1244 -0.1447 1.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4873 -82.7111 -93.0391 -0.1680 1.7455 0.0417

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