GENERAL INFO

Title: 000262803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168162
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: -729.949643609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6656 -1.8686 -0.4537 2.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2886 -90.4716 -96.4414 2.2510 -3.6793 1.3163

JOB |

Energies

Energy Value Units
SCF Done: -729.949668012 Eh
Zero-point correction 0.274179 Eh
Thermal correction to Energy 0.291359 Eh
Thermal correction to Enthalpy 0.292303 Eh
Thermal correction to Gibbs Free Energy 0.227018 Eh
Sum of electronic and zero-point Energies -729.675489 Eh
Sum of electronic and thermal Energies -729.658309 Eh
Sum of electronic and thermal Enthalpies -729.657365 Eh
Sum of electronic and thermal Free Energies -729.722650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7659 1.8672 0.2628 2.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6048 -90.8379 -96.3132 -0.9725 4.6355 0.8822

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