GENERAL INFO

Title: 000200874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -917.863258778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6315 2.1535 -0.3193 2.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7784 -110.6684 -109.1013 -2.1627 3.0462 3.9372

JOB |

Energies

Energy Value Units
SCF Done: -917.863230039 Eh
Zero-point correction 0.261355 Eh
Thermal correction to Energy 0.279096 Eh
Thermal correction to Enthalpy 0.280040 Eh
Thermal correction to Gibbs Free Energy 0.212168 Eh
Sum of electronic and zero-point Energies -917.601875 Eh
Sum of electronic and thermal Energies -917.584134 Eh
Sum of electronic and thermal Enthalpies -917.583190 Eh
Sum of electronic and thermal Free Energies -917.651062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1646 2.1561 0.6829 2.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7968 -114.2484 -106.0402 -2.3616 1.2509 2.1045

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