GENERAL INFO

Title: 000107495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -728.753679207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5165 2.9056 2.7747 4.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6253 -90.7539 -89.4583 -4.1630 3.1989 -0.6285

JOB |

Energies

Energy Value Units
SCF Done: -728.753703207 Eh
Zero-point correction 0.251580 Eh
Thermal correction to Energy 0.267820 Eh
Thermal correction to Enthalpy 0.268764 Eh
Thermal correction to Gibbs Free Energy 0.207534 Eh
Sum of electronic and zero-point Energies -728.502123 Eh
Sum of electronic and thermal Energies -728.485883 Eh
Sum of electronic and thermal Enthalpies -728.484939 Eh
Sum of electronic and thermal Free Energies -728.546170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3688 1.2863 -3.9004 4.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2918 -91.4727 -91.1255 6.1492 -0.3164 1.6255

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