GENERAL INFO

Title: 000182019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -613.411431024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4371 -1.0326 2.8048 3.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1286 -67.3842 -78.5777 -2.3908 1.3477 5.9902

JOB |

Energies

Energy Value Units
SCF Done: -613.411487286 Eh
Zero-point correction 0.211197 Eh
Thermal correction to Energy 0.226171 Eh
Thermal correction to Enthalpy 0.227115 Eh
Thermal correction to Gibbs Free Energy 0.167111 Eh
Sum of electronic and zero-point Energies -613.200290 Eh
Sum of electronic and thermal Energies -613.185316 Eh
Sum of electronic and thermal Enthalpies -613.184372 Eh
Sum of electronic and thermal Free Energies -613.244376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1329 -1.7781 -2.4382 3.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6135 -66.8213 -75.8768 3.2706 3.3141 -7.6260

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