GENERAL INFO

Title: 000078267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 3
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: -691.600055604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5356 3.1903 0.1700 3.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1290 -91.8412 -90.0327 1.8364 -1.4207 -2.8868

JOB |

Energies

Energy Value Units
SCF Done: -691.599980599 Eh
Zero-point correction 0.252506 Eh
Thermal correction to Energy 0.268474 Eh
Thermal correction to Enthalpy 0.269419 Eh
Thermal correction to Gibbs Free Energy 0.207911 Eh
Sum of electronic and zero-point Energies -691.347474 Eh
Sum of electronic and thermal Energies -691.331506 Eh
Sum of electronic and thermal Enthalpies -691.330562 Eh
Sum of electronic and thermal Free Energies -691.392070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5628 2.2661 2.2453 3.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8999 -88.2085 -94.0665 1.8593 0.0369 -1.4026

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