GENERAL INFO

Title: 000297349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.828116754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9261 -0.3374 1.4419 1.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4136 -97.4234 -101.8524 -7.9226 -4.4107 2.1892

JOB |

Energies

Energy Value Units
SCF Done: -804.828076486 Eh
Zero-point correction 0.262667 Eh
Thermal correction to Energy 0.280834 Eh
Thermal correction to Enthalpy 0.281779 Eh
Thermal correction to Gibbs Free Energy 0.214165 Eh
Sum of electronic and zero-point Energies -804.565409 Eh
Sum of electronic and thermal Energies -804.547242 Eh
Sum of electronic and thermal Enthalpies -804.546298 Eh
Sum of electronic and thermal Free Energies -804.613912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9962 0.4293 1.3691 1.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7981 -96.6707 -102.5405 -9.0523 -1.3487 -0.2598

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