GENERAL INFO

Title: 000246101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151915
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: -690.462972498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4647 1.2188 1.0791 1.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5112 -92.4972 -100.6388 5.5546 6.5887 -6.1584

JOB |

Energies

Energy Value Units
SCF Done: -690.462948923 Eh
Zero-point correction 0.231611 Eh
Thermal correction to Energy 0.246094 Eh
Thermal correction to Enthalpy 0.247038 Eh
Thermal correction to Gibbs Free Energy 0.188644 Eh
Sum of electronic and zero-point Energies -690.231338 Eh
Sum of electronic and thermal Energies -690.216855 Eh
Sum of electronic and thermal Enthalpies -690.215911 Eh
Sum of electronic and thermal Free Energies -690.274305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3462 -1.6438 -0.2070 1.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9553 -103.7068 -89.9704 6.9171 -2.0841 2.4210

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