GENERAL INFO

Title: 000182444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 7
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: -1378.70639485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4705 -3.3437 -1.1746 6.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0823 -166.3621 -177.1168 -4.3200 2.9227 -4.7671

JOB |

Energies

Energy Value Units
SCF Done: -1378.70625507 Eh
Zero-point correction 0.442052 Eh
Thermal correction to Energy 0.469163 Eh
Thermal correction to Enthalpy 0.470107 Eh
Thermal correction to Gibbs Free Energy 0.383698 Eh
Sum of electronic and zero-point Energies -1378.264203 Eh
Sum of electronic and thermal Energies -1378.237092 Eh
Sum of electronic and thermal Enthalpies -1378.236148 Eh
Sum of electronic and thermal Free Energies -1378.322557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4348 2.0475 2.9598 6.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7833 -165.6115 -177.6767 4.8095 0.3378 4.3389

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