GENERAL INFO

Title: 000187349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111689
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: -766.789797492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1763 -1.0353 1.2596 2.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2159 -103.4274 -94.7881 -11.3066 3.5980 -1.4031

JOB |

Energies

Energy Value Units
SCF Done: -766.789764507 Eh
Zero-point correction 0.259481 Eh
Thermal correction to Energy 0.275215 Eh
Thermal correction to Enthalpy 0.276159 Eh
Thermal correction to Gibbs Free Energy 0.218040 Eh
Sum of electronic and zero-point Energies -766.530284 Eh
Sum of electronic and thermal Energies -766.514550 Eh
Sum of electronic and thermal Enthalpies -766.513605 Eh
Sum of electronic and thermal Free Energies -766.571724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1635 -0.9694 1.3224 2.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8282 -103.4608 -94.7827 -10.9670 3.8102 -0.8840

Report data Creative Commons License
This HTML file Creative Commons License