GENERAL INFO

Title: 000288658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O4
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: -766.790112718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9460 -0.8615 1.8919 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8011 -83.8081 -96.2395 -1.3454 0.2450 -3.1676

JOB |

Energies

Energy Value Units
SCF Done: -766.790160683 Eh
Zero-point correction 0.260695 Eh
Thermal correction to Energy 0.276664 Eh
Thermal correction to Enthalpy 0.277608 Eh
Thermal correction to Gibbs Free Energy 0.215658 Eh
Sum of electronic and zero-point Energies -766.529466 Eh
Sum of electronic and thermal Energies -766.513497 Eh
Sum of electronic and thermal Enthalpies -766.512553 Eh
Sum of electronic and thermal Free Energies -766.574502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9296 -0.9776 1.8518 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9732 -83.5389 -96.4693 -1.5006 0.0755 -2.2122

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