GENERAL INFO

Title: 000251863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H18O7
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: -1564.27493317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0309 8.5819 1.7359 8.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8124 -200.5451 -192.1525 -2.0525 6.6347 -2.7682

JOB |

Energies

Energy Value Units
SCF Done: -1564.27486047 Eh
Zero-point correction 0.378801 Eh
Thermal correction to Energy 0.406160 Eh
Thermal correction to Enthalpy 0.407104 Eh
Thermal correction to Gibbs Free Energy 0.317540 Eh
Sum of electronic and zero-point Energies -1563.896060 Eh
Sum of electronic and thermal Energies -1563.868701 Eh
Sum of electronic and thermal Enthalpies -1563.867757 Eh
Sum of electronic and thermal Free Energies -1563.957320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0083 -8.7554 0.0306 8.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4252 -199.3985 -191.7832 -0.2152 1.6810 0.1669

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