GENERAL INFO

Title: 000221313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129741
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: -690.729131915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.0645 -0.0009 2.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3969 -84.6178 -87.4017 0.0067 -15.0067 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -690.729163532 Eh
Zero-point correction 0.247848 Eh
Thermal correction to Energy 0.261641 Eh
Thermal correction to Enthalpy 0.262585 Eh
Thermal correction to Gibbs Free Energy 0.205931 Eh
Sum of electronic and zero-point Energies -690.481315 Eh
Sum of electronic and thermal Energies -690.467523 Eh
Sum of electronic and thermal Enthalpies -690.466578 Eh
Sum of electronic and thermal Free Energies -690.523232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.0644 0.0000 2.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7617 -84.3785 -89.0357 -0.0002 14.4159 0.0000

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