GENERAL INFO

Title: 000272650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H16O7
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: -1563.05513182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5995 0.0622 11.1254 11.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9619 -166.3204 -208.5210 -23.1926 15.7286 -13.1929

JOB |

Energies

Energy Value Units
SCF Done: -1563.05519118 Eh
Zero-point correction 0.357831 Eh
Thermal correction to Energy 0.385778 Eh
Thermal correction to Enthalpy 0.386722 Eh
Thermal correction to Gibbs Free Energy 0.297894 Eh
Sum of electronic and zero-point Energies -1562.697360 Eh
Sum of electronic and thermal Energies -1562.669413 Eh
Sum of electronic and thermal Enthalpies -1562.668469 Eh
Sum of electronic and thermal Free Energies -1562.757297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9848 0.8915 -11.0273 11.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4489 -170.4020 -205.1805 21.2679 19.4655 16.2669

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