GENERAL INFO

Title: 000235500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O3
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: -1042.49329432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6341 -0.9107 0.6910 1.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0940 -136.7736 -150.8489 6.6186 18.0731 -3.8355

JOB |

Energies

Energy Value Units
SCF Done: -1042.49331907 Eh
Zero-point correction 0.466075 Eh
Thermal correction to Energy 0.488934 Eh
Thermal correction to Enthalpy 0.489878 Eh
Thermal correction to Gibbs Free Energy 0.415405 Eh
Sum of electronic and zero-point Energies -1042.027244 Eh
Sum of electronic and thermal Energies -1042.004385 Eh
Sum of electronic and thermal Enthalpies -1042.003441 Eh
Sum of electronic and thermal Free Energies -1042.077914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6383 -0.8257 0.7830 1.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8422 -137.7925 -150.3895 8.6958 17.8054 -5.2919

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