GENERAL INFO

Title: 000254767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157063
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: -803.652754001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5784 -1.7349 0.2264 1.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4147 -94.3437 -102.4055 0.2990 4.0880 0.1728

JOB |

Energies

Energy Value Units
SCF Done: -803.652702949 Eh
Zero-point correction 0.241258 Eh
Thermal correction to Energy 0.258315 Eh
Thermal correction to Enthalpy 0.259259 Eh
Thermal correction to Gibbs Free Energy 0.192894 Eh
Sum of electronic and zero-point Energies -803.411445 Eh
Sum of electronic and thermal Energies -803.394388 Eh
Sum of electronic and thermal Enthalpies -803.393444 Eh
Sum of electronic and thermal Free Energies -803.459809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5642 1.7484 0.1427 1.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5061 -94.7478 -102.0233 0.5237 -3.8467 1.8762

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