GENERAL INFO

Title: 000151132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1192.79118311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4694 5.0730 -4.1943 8.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6309 -157.6224 -155.3512 12.4313 -2.4623 -0.1028

JOB |

Energies

Energy Value Units
SCF Done: -1192.79117946 Eh
Zero-point correction 0.473494 Eh
Thermal correction to Energy 0.499077 Eh
Thermal correction to Enthalpy 0.500021 Eh
Thermal correction to Gibbs Free Energy 0.420292 Eh
Sum of electronic and zero-point Energies -1192.317686 Eh
Sum of electronic and thermal Energies -1192.292102 Eh
Sum of electronic and thermal Enthalpies -1192.291158 Eh
Sum of electronic and thermal Free Energies -1192.370887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4396 5.0538 4.2555 8.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1124 -157.4757 -155.4847 -11.6442 -1.7774 0.0682

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