GENERAL INFO

Title: 000233463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138717
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: -690.461607577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3761 3.7483 -0.0223 5.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9745 -83.8979 -98.2600 -10.4824 0.0429 -0.0440

JOB |

Energies

Energy Value Units
SCF Done: -690.461560304 Eh
Zero-point correction 0.233882 Eh
Thermal correction to Energy 0.247552 Eh
Thermal correction to Enthalpy 0.248496 Eh
Thermal correction to Gibbs Free Energy 0.193344 Eh
Sum of electronic and zero-point Energies -690.227678 Eh
Sum of electronic and thermal Energies -690.214009 Eh
Sum of electronic and thermal Enthalpies -690.213064 Eh
Sum of electronic and thermal Free Energies -690.268216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9398 4.2054 -0.0043 5.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0985 -86.1782 -98.2612 -11.4421 0.0304 -0.0317

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