GENERAL INFO

Title: 000279508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175366
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: -690.407198543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0137 3.3823 3.4977 6.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7856 -80.5329 -92.0236 -4.7831 8.9470 2.9550

JOB |

Energies

Energy Value Units
SCF Done: -690.407166918 Eh
Zero-point correction 0.230906 Eh
Thermal correction to Energy 0.246178 Eh
Thermal correction to Enthalpy 0.247122 Eh
Thermal correction to Gibbs Free Energy 0.187215 Eh
Sum of electronic and zero-point Energies -690.176260 Eh
Sum of electronic and thermal Energies -690.160989 Eh
Sum of electronic and thermal Enthalpies -690.160045 Eh
Sum of electronic and thermal Free Energies -690.219952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8818 -4.4106 -2.2942 6.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6852 -79.2743 -91.8767 1.4823 -9.7900 -1.0844

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