GENERAL INFO

Title: 000006166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 3
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: -1042.51532144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1766 1.9642 -0.6634 2.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3594 -145.0276 -143.7353 7.5668 17.8257 2.5456

JOB |

Energies

Energy Value Units
SCF Done: -1042.51531963 Eh
Zero-point correction 0.467182 Eh
Thermal correction to Energy 0.490042 Eh
Thermal correction to Enthalpy 0.490986 Eh
Thermal correction to Gibbs Free Energy 0.416392 Eh
Sum of electronic and zero-point Energies -1042.048138 Eh
Sum of electronic and thermal Energies -1042.025278 Eh
Sum of electronic and thermal Enthalpies -1042.024334 Eh
Sum of electronic and thermal Free Energies -1042.098927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1485 1.9905 0.6337 2.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7255 -144.7111 -143.6889 -6.1620 17.9808 -2.7893

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