GENERAL INFO

Title: 000226175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O6
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: -1302.47236608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.9028 0.0008 0.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0675 -147.8773 -163.8030 -0.0073 -8.9532 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1302.47241092 Eh
Zero-point correction 0.416401 Eh
Thermal correction to Energy 0.442054 Eh
Thermal correction to Enthalpy 0.442998 Eh
Thermal correction to Gibbs Free Energy 0.358136 Eh
Sum of electronic and zero-point Energies -1302.056010 Eh
Sum of electronic and thermal Energies -1302.030357 Eh
Sum of electronic and thermal Enthalpies -1302.029413 Eh
Sum of electronic and thermal Free Energies -1302.114275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.9032 -0.0010 0.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3129 -148.0157 -164.5591 0.0087 -8.1806 -0.0010

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