GENERAL INFO

Title: 000272083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171532
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: -690.634349212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2029 -0.4651 2.2553 2.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6929 -80.7650 -83.5041 0.2911 -1.1233 3.7331

JOB |

Energies

Energy Value Units
SCF Done: -690.634370032 Eh
Zero-point correction 0.247523 Eh
Thermal correction to Energy 0.261764 Eh
Thermal correction to Enthalpy 0.262708 Eh
Thermal correction to Gibbs Free Energy 0.206381 Eh
Sum of electronic and zero-point Energies -690.386847 Eh
Sum of electronic and thermal Energies -690.372606 Eh
Sum of electronic and thermal Enthalpies -690.371662 Eh
Sum of electronic and thermal Free Energies -690.427989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 1.3408 -1.8833 2.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5092 -83.9806 -80.5281 -0.5201 0.5164 3.6245

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