GENERAL INFO

Title: 000180312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1189.18125483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8465 -2.2847 -2.5526 7.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8747 -155.0515 -153.0582 14.7073 16.8273 2.3533

JOB |

Energies

Energy Value Units
SCF Done: -1189.18120455 Eh
Zero-point correction 0.401817 Eh
Thermal correction to Energy 0.428340 Eh
Thermal correction to Enthalpy 0.429284 Eh
Thermal correction to Gibbs Free Energy 0.342144 Eh
Sum of electronic and zero-point Energies -1188.779388 Eh
Sum of electronic and thermal Energies -1188.752865 Eh
Sum of electronic and thermal Enthalpies -1188.751921 Eh
Sum of electronic and thermal Free Energies -1188.839060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8112 3.0247 1.7498 7.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3310 -154.3146 -154.3901 -20.7199 -10.2765 2.4817

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