GENERAL INFO

Title: 000051859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 4
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: -880.958641661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5949 2.2096 -1.1662 2.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3245 -107.1344 -114.3191 -15.5735 6.2587 -0.3154

JOB |

Energies

Energy Value Units
SCF Done: -880.958677563 Eh
Zero-point correction 0.277249 Eh
Thermal correction to Energy 0.295285 Eh
Thermal correction to Enthalpy 0.296230 Eh
Thermal correction to Gibbs Free Energy 0.230052 Eh
Sum of electronic and zero-point Energies -880.681429 Eh
Sum of electronic and thermal Energies -880.663392 Eh
Sum of electronic and thermal Enthalpies -880.662448 Eh
Sum of electronic and thermal Free Energies -880.728626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6502 2.3358 0.8468 2.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4162 -107.2061 -114.5689 17.0789 4.9625 -1.1378

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