GENERAL INFO

Title: 000270546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O7
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: -1337.08430428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1115 2.1847 0.6021 2.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4401 -150.7399 -158.5981 1.7593 8.7153 -1.9414

JOB |

Energies

Energy Value Units
SCF Done: -1337.08438272 Eh
Zero-point correction 0.364836 Eh
Thermal correction to Energy 0.392594 Eh
Thermal correction to Enthalpy 0.393538 Eh
Thermal correction to Gibbs Free Energy 0.305440 Eh
Sum of electronic and zero-point Energies -1336.719547 Eh
Sum of electronic and thermal Energies -1336.691788 Eh
Sum of electronic and thermal Enthalpies -1336.690844 Eh
Sum of electronic and thermal Free Energies -1336.778943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1896 -2.2143 0.4572 2.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3406 -151.1585 -158.2744 2.0786 -8.5253 2.7936

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