GENERAL INFO

Title: 000215281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.509757656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6062 -1.9263 -0.6384 2.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4772 -85.9939 -81.0735 -2.7796 0.1392 -6.0051

JOB |

Energies

Energy Value Units
SCF Done: -689.509756801 Eh
Zero-point correction 0.226632 Eh
Thermal correction to Energy 0.240651 Eh
Thermal correction to Enthalpy 0.241595 Eh
Thermal correction to Gibbs Free Energy 0.184787 Eh
Sum of electronic and zero-point Energies -689.283124 Eh
Sum of electronic and thermal Energies -689.269106 Eh
Sum of electronic and thermal Enthalpies -689.268161 Eh
Sum of electronic and thermal Free Energies -689.324970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5785 -1.1583 -1.6924 2.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5437 -78.3321 -88.8692 -2.2065 -1.5392 -3.9968

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