GENERAL INFO

Title: 000037927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -953.488584858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9036 4.5883 -4.0669 6.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7643 -124.4620 -119.4782 -16.9674 0.5448 3.2232

JOB |

Energies

Energy Value Units
SCF Done: -953.488609007 Eh
Zero-point correction 0.222526 Eh
Thermal correction to Energy 0.238572 Eh
Thermal correction to Enthalpy 0.239516 Eh
Thermal correction to Gibbs Free Energy 0.177053 Eh
Sum of electronic and zero-point Energies -953.266083 Eh
Sum of electronic and thermal Energies -953.250037 Eh
Sum of electronic and thermal Enthalpies -953.249093 Eh
Sum of electronic and thermal Free Energies -953.311556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8424 5.6604 2.3805 6.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2900 -126.4820 -117.8275 15.9093 -4.8297 -0.6117

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