GENERAL INFO

Title: 000121741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 4
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: -729.967027133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 -0.4828 -0.0681 0.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9618 -72.7804 -98.4216 6.6301 -2.3113 -5.3993

JOB |

Energies

Energy Value Units
SCF Done: -729.967041941 Eh
Zero-point correction 0.276261 Eh
Thermal correction to Energy 0.293260 Eh
Thermal correction to Enthalpy 0.294204 Eh
Thermal correction to Gibbs Free Energy 0.227070 Eh
Sum of electronic and zero-point Energies -729.690781 Eh
Sum of electronic and thermal Energies -729.673782 Eh
Sum of electronic and thermal Enthalpies -729.672838 Eh
Sum of electronic and thermal Free Energies -729.739971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1000 0.8168 -0.0336 0.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9875 -84.1891 -99.3955 -0.2167 0.7490 1.4563

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