GENERAL INFO

Title: 000241085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O4
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: -729.939726538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4798 2.3967 0.6701 3.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5647 -87.5239 -87.9688 -7.1815 -3.1711 2.5129

JOB |

Energies

Energy Value Units
SCF Done: -729.939733358 Eh
Zero-point correction 0.273680 Eh
Thermal correction to Energy 0.291720 Eh
Thermal correction to Enthalpy 0.292665 Eh
Thermal correction to Gibbs Free Energy 0.223342 Eh
Sum of electronic and zero-point Energies -729.666053 Eh
Sum of electronic and thermal Energies -729.648013 Eh
Sum of electronic and thermal Enthalpies -729.647069 Eh
Sum of electronic and thermal Free Energies -729.716391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9712 -3.3757 -0.0731 3.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2723 -94.4150 -88.8474 -3.6568 2.8090 -1.7383

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