GENERAL INFO

Title: 000171106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -877.394630896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8580 -0.5242 -0.8153 1.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9743 -116.4162 -107.8448 5.5481 -4.9629 1.1323

JOB |

Energies

Energy Value Units
SCF Done: -877.394604919 Eh
Zero-point correction 0.211335 Eh
Thermal correction to Energy 0.226717 Eh
Thermal correction to Enthalpy 0.227661 Eh
Thermal correction to Gibbs Free Energy 0.168282 Eh
Sum of electronic and zero-point Energies -877.183270 Eh
Sum of electronic and thermal Energies -877.167888 Eh
Sum of electronic and thermal Enthalpies -877.166944 Eh
Sum of electronic and thermal Free Energies -877.226323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8541 -0.4529 0.8611 1.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9872 -116.6974 -107.7168 -5.6579 -4.2464 -0.3613

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