GENERAL INFO

Title: 000255428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156541
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: -803.654060903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7599 -0.7075 0.8398 4.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5240 -95.6892 -103.7414 7.1982 -7.7298 -5.2733

JOB |

Energies

Energy Value Units
SCF Done: -803.654052581 Eh
Zero-point correction 0.241267 Eh
Thermal correction to Energy 0.258393 Eh
Thermal correction to Enthalpy 0.259337 Eh
Thermal correction to Gibbs Free Energy 0.193074 Eh
Sum of electronic and zero-point Energies -803.412786 Eh
Sum of electronic and thermal Energies -803.395659 Eh
Sum of electronic and thermal Enthalpies -803.394715 Eh
Sum of electronic and thermal Free Energies -803.460979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6741 -1.0387 -0.9684 4.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9857 -95.5451 -104.7750 -6.2114 -5.0140 4.0962

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