GENERAL INFO

Title: 000265396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O6
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: -1261.92871987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8780 -2.7546 -1.0741 4.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6789 -160.7941 -156.6028 11.9322 -5.4505 -3.9047

JOB |

Energies

Energy Value Units
SCF Done: -1261.92874118 Eh
Zero-point correction 0.366382 Eh
Thermal correction to Energy 0.389667 Eh
Thermal correction to Enthalpy 0.390611 Eh
Thermal correction to Gibbs Free Energy 0.312067 Eh
Sum of electronic and zero-point Energies -1261.562359 Eh
Sum of electronic and thermal Energies -1261.539074 Eh
Sum of electronic and thermal Enthalpies -1261.538130 Eh
Sum of electronic and thermal Free Energies -1261.616674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9238 -2.7476 -0.9625 4.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3893 -159.6159 -156.8580 12.2526 -4.1358 -3.7944

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