GENERAL INFO

Title: 000293026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4
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: -879.778550581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1324 1.2749 -0.2645 2.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1356 -96.2459 -121.5937 5.5849 -4.7709 1.7822

JOB |

Energies

Energy Value Units
SCF Done: -879.778555658 Eh
Zero-point correction 0.253567 Eh
Thermal correction to Energy 0.271411 Eh
Thermal correction to Enthalpy 0.272355 Eh
Thermal correction to Gibbs Free Energy 0.205170 Eh
Sum of electronic and zero-point Energies -879.524988 Eh
Sum of electronic and thermal Energies -879.507145 Eh
Sum of electronic and thermal Enthalpies -879.506201 Eh
Sum of electronic and thermal Free Energies -879.573385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1258 -1.2735 0.3176 2.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3398 -96.0077 -121.7404 -5.0409 4.7827 0.9693

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