GENERAL INFO

Title: 000064985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 6
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: -1305.93933263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2529 1.2939 3.1171 4.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5501 -156.6681 -170.0131 14.9100 0.6406 -1.0505

JOB |

Energies

Energy Value Units
SCF Done: -1305.93931249 Eh
Zero-point correction 0.476433 Eh
Thermal correction to Energy 0.505570 Eh
Thermal correction to Enthalpy 0.506514 Eh
Thermal correction to Gibbs Free Energy 0.418477 Eh
Sum of electronic and zero-point Energies -1305.462879 Eh
Sum of electronic and thermal Energies -1305.433742 Eh
Sum of electronic and thermal Enthalpies -1305.432798 Eh
Sum of electronic and thermal Free Energies -1305.520835 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2390 -1.3547 -3.1012 4.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7756 -156.6391 -169.9482 -14.9020 -0.5766 -1.3317

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