GENERAL INFO

Title: 000192990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114397
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: -1192.79365985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4142 0.9942 -1.3935 2.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2111 -160.4178 -154.7792 0.8154 -17.3636 0.9401

JOB |

Energies

Energy Value Units
SCF Done: -1192.79354628 Eh
Zero-point correction 0.473015 Eh
Thermal correction to Energy 0.498577 Eh
Thermal correction to Enthalpy 0.499521 Eh
Thermal correction to Gibbs Free Energy 0.418805 Eh
Sum of electronic and zero-point Energies -1192.320531 Eh
Sum of electronic and thermal Energies -1192.294969 Eh
Sum of electronic and thermal Enthalpies -1192.294025 Eh
Sum of electronic and thermal Free Energies -1192.374741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3750 -0.7691 1.5639 2.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9155 -159.9739 -154.2278 -0.2893 14.4116 1.9823

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