GENERAL INFO

Title: 000143637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 3
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: -690.438078995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6159 1.7363 1.7278 4.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0056 -82.3665 -91.3794 -0.6181 2.5662 -2.3290

JOB |

Energies

Energy Value Units
SCF Done: -690.438089966 Eh
Zero-point correction 0.234351 Eh
Thermal correction to Energy 0.247898 Eh
Thermal correction to Enthalpy 0.248842 Eh
Thermal correction to Gibbs Free Energy 0.193756 Eh
Sum of electronic and zero-point Energies -690.203739 Eh
Sum of electronic and thermal Energies -690.190192 Eh
Sum of electronic and thermal Enthalpies -690.189248 Eh
Sum of electronic and thermal Free Energies -690.244334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5837 -1.8304 1.6973 4.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8534 -82.7426 -91.5494 -0.4174 -2.7396 2.9476

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