GENERAL INFO

Title: 000273495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O6
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: -1222.73843772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8940 6.1888 0.0412 6.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9130 -169.1240 -149.9263 -14.5372 -1.1001 1.1544

JOB |

Energies

Energy Value Units
SCF Done: -1222.73839008 Eh
Zero-point correction 0.336103 Eh
Thermal correction to Energy 0.359926 Eh
Thermal correction to Enthalpy 0.360870 Eh
Thermal correction to Gibbs Free Energy 0.277619 Eh
Sum of electronic and zero-point Energies -1222.402287 Eh
Sum of electronic and thermal Energies -1222.378464 Eh
Sum of electronic and thermal Enthalpies -1222.377520 Eh
Sum of electronic and thermal Free Energies -1222.460771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7953 -6.2015 0.6374 6.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9523 -170.4491 -149.8591 -13.1968 2.9021 0.9170

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