GENERAL INFO

Title: 000219463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128880
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: -690.724751592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2293 1.7736 -2.0072 2.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1300 -83.5312 -87.7074 0.3708 0.8987 7.1026

JOB |

Energies

Energy Value Units
SCF Done: -690.724806321 Eh
Zero-point correction 0.247964 Eh
Thermal correction to Energy 0.262943 Eh
Thermal correction to Enthalpy 0.263888 Eh
Thermal correction to Gibbs Free Energy 0.206058 Eh
Sum of electronic and zero-point Energies -690.476842 Eh
Sum of electronic and thermal Energies -690.461863 Eh
Sum of electronic and thermal Enthalpies -690.460919 Eh
Sum of electronic and thermal Free Energies -690.518748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1820 -2.0234 1.7603 2.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1279 -85.6566 -85.7975 -0.3412 -0.8003 7.5012

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