GENERAL INFO

Title: 000252280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154401
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: -690.436751100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2220 -2.0974 1.1877 2.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6898 -79.9061 -92.8276 -6.1670 4.2185 2.0612

JOB |

Energies

Energy Value Units
SCF Done: -690.436741869 Eh
Zero-point correction 0.231068 Eh
Thermal correction to Energy 0.246370 Eh
Thermal correction to Enthalpy 0.247315 Eh
Thermal correction to Gibbs Free Energy 0.185618 Eh
Sum of electronic and zero-point Energies -690.205674 Eh
Sum of electronic and thermal Energies -690.190371 Eh
Sum of electronic and thermal Enthalpies -690.189427 Eh
Sum of electronic and thermal Free Energies -690.251123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2154 -2.1028 -1.1793 2.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7473 -80.4622 -92.2672 6.3533 4.7569 -1.8056

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