GENERAL INFO

Title: 000070037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -766.754023692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5989 -0.4963 -2.2533 5.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3432 -76.8657 -99.9935 -14.2102 -6.4301 -2.2365

JOB |

Energies

Energy Value Units
SCF Done: -766.754021069 Eh
Zero-point correction 0.256768 Eh
Thermal correction to Energy 0.274524 Eh
Thermal correction to Enthalpy 0.275468 Eh
Thermal correction to Gibbs Free Energy 0.210867 Eh
Sum of electronic and zero-point Energies -766.497253 Eh
Sum of electronic and thermal Energies -766.479497 Eh
Sum of electronic and thermal Enthalpies -766.478553 Eh
Sum of electronic and thermal Free Energies -766.543155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5616 0.5257 -2.3215 5.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0625 -76.5877 -100.2897 -14.2790 5.8859 3.7295

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