GENERAL INFO

Title: 000226328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146739
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: -690.423607058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8281 3.4028 -1.3471 6.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7548 -81.9607 -87.1654 -3.9228 -1.8741 5.7909

JOB |

Energies

Energy Value Units
SCF Done: -690.423579111 Eh
Zero-point correction 0.229988 Eh
Thermal correction to Energy 0.245765 Eh
Thermal correction to Enthalpy 0.246709 Eh
Thermal correction to Gibbs Free Energy 0.186371 Eh
Sum of electronic and zero-point Energies -690.193592 Eh
Sum of electronic and thermal Energies -690.177814 Eh
Sum of electronic and thermal Enthalpies -690.176870 Eh
Sum of electronic and thermal Free Energies -690.237208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3524 -4.1195 1.3214 6.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6301 -82.4172 -88.7921 6.3550 2.2030 4.8042

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