GENERAL INFO

Title: 000181796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105998
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: -1305.93027991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5883 0.6659 -3.8657 3.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3461 -155.9735 -163.6517 -16.0604 3.8678 -1.6661

JOB |

Energies

Energy Value Units
SCF Done: -1305.93023442 Eh
Zero-point correction 0.475988 Eh
Thermal correction to Energy 0.507522 Eh
Thermal correction to Enthalpy 0.508467 Eh
Thermal correction to Gibbs Free Energy 0.409760 Eh
Sum of electronic and zero-point Energies -1305.454247 Eh
Sum of electronic and thermal Energies -1305.422712 Eh
Sum of electronic and thermal Enthalpies -1305.421768 Eh
Sum of electronic and thermal Free Energies -1305.520475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6858 -0.9556 -3.7885 3.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9334 -155.0153 -163.1361 -16.5167 -2.3209 0.7289

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