GENERAL INFO

Title: 000237612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144374
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: -690.457827782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0389 -3.0670 -2.5688 4.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7870 -80.7177 -97.8852 -10.0995 -9.8730 -5.3583

JOB |

Energies

Energy Value Units
SCF Done: -690.457813690 Eh
Zero-point correction 0.232662 Eh
Thermal correction to Energy 0.247418 Eh
Thermal correction to Enthalpy 0.248362 Eh
Thermal correction to Gibbs Free Energy 0.188473 Eh
Sum of electronic and zero-point Energies -690.225152 Eh
Sum of electronic and thermal Energies -690.210396 Eh
Sum of electronic and thermal Enthalpies -690.209452 Eh
Sum of electronic and thermal Free Energies -690.269341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0385 -3.2119 -2.3850 4.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3019 -82.7676 -96.3214 -10.6094 -9.3709 -6.2990

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