GENERAL INFO

Title: 000223818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131501
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: -690.697352934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9118 -0.4735 2.0464 2.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0312 -84.4420 -87.8943 -1.1296 -0.8617 -2.1298

JOB |

Energies

Energy Value Units
SCF Done: -690.697368590 Eh
Zero-point correction 0.244820 Eh
Thermal correction to Energy 0.261602 Eh
Thermal correction to Enthalpy 0.262547 Eh
Thermal correction to Gibbs Free Energy 0.198305 Eh
Sum of electronic and zero-point Energies -690.452549 Eh
Sum of electronic and thermal Energies -690.435766 Eh
Sum of electronic and thermal Enthalpies -690.434822 Eh
Sum of electronic and thermal Free Energies -690.499064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8301 -1.8584 -1.0495 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6063 -85.0530 -86.8598 0.1915 -4.4167 -2.1003

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