GENERAL INFO

Title: 000075349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 Cl 2 O 5
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: -2062.77199538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7395 -2.0085 -5.8252 6.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1564 -143.6224 -177.8736 8.7534 15.8848 0.5390

JOB |

Energies

Energy Value Units
SCF Done: -2062.77195193 Eh
Zero-point correction 0.247455 Eh
Thermal correction to Energy 0.269334 Eh
Thermal correction to Enthalpy 0.270278 Eh
Thermal correction to Gibbs Free Energy 0.195841 Eh
Sum of electronic and zero-point Energies -2062.524497 Eh
Sum of electronic and thermal Energies -2062.502618 Eh
Sum of electronic and thermal Enthalpies -2062.501674 Eh
Sum of electronic and thermal Free Energies -2062.576111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0657 1.9134 -5.6938 6.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5288 -143.8201 -178.5990 9.6146 -18.1306 -0.4668

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