GENERAL INFO

Title: 000235308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137522
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: -803.665180813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1792 -5.9777 -2.9530 6.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6353 -101.1224 -99.0071 5.5992 -3.3459 -8.6113

JOB |

Energies

Energy Value Units
SCF Done: -803.665135921 Eh
Zero-point correction 0.243455 Eh
Thermal correction to Energy 0.259607 Eh
Thermal correction to Enthalpy 0.260551 Eh
Thermal correction to Gibbs Free Energy 0.198157 Eh
Sum of electronic and zero-point Energies -803.421680 Eh
Sum of electronic and thermal Energies -803.405529 Eh
Sum of electronic and thermal Enthalpies -803.404585 Eh
Sum of electronic and thermal Free Energies -803.466979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2373 -5.6868 3.4769 6.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3092 -100.5547 -100.5446 -5.7572 -2.5721 8.6727

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