GENERAL INFO

Title: 000222199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O4
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: -690.666293161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9756 -84.3299 -84.3239 -3.4607 0.2493 -6.1181

JOB |

Energies

Energy Value Units
SCF Done: -690.666289771 Eh
Zero-point correction 0.252545 Eh
Thermal correction to Energy 0.265097 Eh
Thermal correction to Enthalpy 0.266041 Eh
Thermal correction to Gibbs Free Energy 0.213512 Eh
Sum of electronic and zero-point Energies -690.413745 Eh
Sum of electronic and thermal Energies -690.401193 Eh
Sum of electronic and thermal Enthalpies -690.400249 Eh
Sum of electronic and thermal Free Energies -690.452777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8611 -80.3085 -88.4595 3.0244 -0.4870 4.6110

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