GENERAL INFO

Title: 000224022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.410777876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3637 -2.4905 0.3759 3.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2217 -80.9582 -88.9846 15.4700 -5.8764 1.1921

JOB |

Energies

Energy Value Units
SCF Done: -690.410769620 Eh
Zero-point correction 0.229790 Eh
Thermal correction to Energy 0.245935 Eh
Thermal correction to Enthalpy 0.246879 Eh
Thermal correction to Gibbs Free Energy 0.185192 Eh
Sum of electronic and zero-point Energies -690.180980 Eh
Sum of electronic and thermal Energies -690.164834 Eh
Sum of electronic and thermal Enthalpies -690.163890 Eh
Sum of electronic and thermal Free Energies -690.225578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2301 2.6298 -0.2037 3.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5417 -82.6015 -88.8251 -15.9692 4.8748 2.2240

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