GENERAL INFO

Title: 000265155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O4
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: -803.676050443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8987 1.1691 0.0087 3.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0457 -101.5365 -101.0934 11.7470 0.1084 0.0542

JOB |

Energies

Energy Value Units
SCF Done: -803.676031582 Eh
Zero-point correction 0.241356 Eh
Thermal correction to Energy 0.258402 Eh
Thermal correction to Enthalpy 0.259347 Eh
Thermal correction to Gibbs Free Energy 0.196067 Eh
Sum of electronic and zero-point Energies -803.434676 Eh
Sum of electronic and thermal Energies -803.417629 Eh
Sum of electronic and thermal Enthalpies -803.416685 Eh
Sum of electronic and thermal Free Energies -803.479964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9285 1.0924 0.0018 3.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0024 -102.1232 -101.0935 -11.0532 0.0004 0.0004

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