GENERAL INFO

Title: 000265144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.598816307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0021 0.0000 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2670 -89.5507 -98.8990 -0.0082 4.8669 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -765.598815870 Eh
Zero-point correction 0.238685 Eh
Thermal correction to Energy 0.252816 Eh
Thermal correction to Enthalpy 0.253760 Eh
Thermal correction to Gibbs Free Energy 0.198648 Eh
Sum of electronic and zero-point Energies -765.360131 Eh
Sum of electronic and thermal Energies -765.346000 Eh
Sum of electronic and thermal Enthalpies -765.345055 Eh
Sum of electronic and thermal Free Energies -765.400168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0021 0.0000 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2583 -89.5508 -98.9077 0.0002 4.8521 0.0007

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