GENERAL INFO

Title: 000087441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55922
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: -766.775011283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5103 -1.2560 -0.9230 1.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6713 -95.1385 -94.9319 -3.6516 -2.0005 -6.6372

JOB |

Energies

Energy Value Units
SCF Done: -766.774944462 Eh
Zero-point correction 0.257412 Eh
Thermal correction to Energy 0.275043 Eh
Thermal correction to Enthalpy 0.275988 Eh
Thermal correction to Gibbs Free Energy 0.208205 Eh
Sum of electronic and zero-point Energies -766.517532 Eh
Sum of electronic and thermal Energies -766.499901 Eh
Sum of electronic and thermal Enthalpies -766.498957 Eh
Sum of electronic and thermal Free Energies -766.566740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4489 -1.3883 0.7487 1.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1499 -96.7029 -92.4601 4.4242 -2.5641 5.7176

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