GENERAL INFO

Title: 000193365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 5
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: -1191.58965744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2414 2.0537 3.2773 5.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0892 -147.9493 -160.7964 8.5271 11.8853 4.9988

JOB |

Energies

Energy Value Units
SCF Done: -1191.58967747 Eh
Zero-point correction 0.451426 Eh
Thermal correction to Energy 0.476097 Eh
Thermal correction to Enthalpy 0.477041 Eh
Thermal correction to Gibbs Free Energy 0.399348 Eh
Sum of electronic and zero-point Energies -1191.138252 Eh
Sum of electronic and thermal Energies -1191.113580 Eh
Sum of electronic and thermal Enthalpies -1191.112636 Eh
Sum of electronic and thermal Free Energies -1191.190329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2035 2.1399 3.2710 5.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4574 -147.6724 -161.4609 9.2271 13.0873 4.4621

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