GENERAL INFO

Title: 000275094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O4
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: -955.891730367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8949 1.8307 -0.5836 2.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4006 -111.8333 -125.7261 -1.5903 -1.8420 2.4249

JOB |

Energies

Energy Value Units
SCF Done: -955.891771425 Eh
Zero-point correction 0.265618 Eh
Thermal correction to Energy 0.284341 Eh
Thermal correction to Enthalpy 0.285286 Eh
Thermal correction to Gibbs Free Energy 0.214939 Eh
Sum of electronic and zero-point Energies -955.626154 Eh
Sum of electronic and thermal Energies -955.607430 Eh
Sum of electronic and thermal Enthalpies -955.606486 Eh
Sum of electronic and thermal Free Energies -955.676832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9118 -1.8514 -0.4835 2.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3007 -112.0113 -125.3857 -1.4023 2.1026 -3.0396

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