GENERAL INFO

Title: 000157764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1230.84305273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2304 0.0975 2.3543 2.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6320 -163.0811 -166.9018 -11.5642 14.6643 2.0984

JOB |

Energies

Energy Value Units
SCF Done: -1230.84291998 Eh
Zero-point correction 0.478583 Eh
Thermal correction to Energy 0.505412 Eh
Thermal correction to Enthalpy 0.506356 Eh
Thermal correction to Gibbs Free Energy 0.422112 Eh
Sum of electronic and zero-point Energies -1230.364337 Eh
Sum of electronic and thermal Energies -1230.337508 Eh
Sum of electronic and thermal Enthalpies -1230.336564 Eh
Sum of electronic and thermal Free Energies -1230.420808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1998 0.8914 2.1844 2.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9007 -162.6656 -168.0183 -6.1908 17.4130 1.4331

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