GENERAL INFO

Title: 000297178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O4
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: -880.992936330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9168 1.6875 -2.0499 2.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1346 -111.2302 -106.7977 5.0399 -0.0367 8.7207

JOB |

Energies

Energy Value Units
SCF Done: -880.992807099 Eh
Zero-point correction 0.279870 Eh
Thermal correction to Energy 0.296266 Eh
Thermal correction to Enthalpy 0.297210 Eh
Thermal correction to Gibbs Free Energy 0.233258 Eh
Sum of electronic and zero-point Energies -880.712937 Eh
Sum of electronic and thermal Energies -880.696541 Eh
Sum of electronic and thermal Enthalpies -880.695597 Eh
Sum of electronic and thermal Free Energies -880.759549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1602 1.3967 2.1434 2.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7507 -102.0804 -117.7472 -1.7437 1.5894 -5.2476

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