GENERAL INFO

Title: 000192827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1339.48648823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5409 0.6086 3.8368 4.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8739 -172.1269 -142.3211 15.5835 18.5919 -6.6486

JOB |

Energies

Energy Value Units
SCF Done: -1339.48644812 Eh
Zero-point correction 0.412274 Eh
Thermal correction to Energy 0.440108 Eh
Thermal correction to Enthalpy 0.441053 Eh
Thermal correction to Gibbs Free Energy 0.353495 Eh
Sum of electronic and zero-point Energies -1339.074174 Eh
Sum of electronic and thermal Energies -1339.046340 Eh
Sum of electronic and thermal Enthalpies -1339.045396 Eh
Sum of electronic and thermal Free Energies -1339.132953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1873 -3.0543 2.7268 4.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7566 -167.6589 -148.8739 26.3237 -7.6654 -11.5067

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