GENERAL INFO

Title: 000270553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O7
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: -1373.95868135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1764 -8.3792 -1.4205 8.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7472 -199.4108 -155.3627 -5.5846 3.6118 -1.9924

JOB |

Energies

Energy Value Units
SCF Done: -1373.95873169 Eh
Zero-point correction 0.349304 Eh
Thermal correction to Energy 0.376384 Eh
Thermal correction to Enthalpy 0.377328 Eh
Thermal correction to Gibbs Free Energy 0.291144 Eh
Sum of electronic and zero-point Energies -1373.609427 Eh
Sum of electronic and thermal Energies -1373.582348 Eh
Sum of electronic and thermal Enthalpies -1373.581404 Eh
Sum of electronic and thermal Free Energies -1373.667588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0728 -8.2786 -1.9291 8.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8810 -201.4491 -156.1221 -7.4250 2.3692 -5.2297

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