GENERAL INFO

Title: 000092145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60227
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: -1042.53917838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8157 0.5157 -3.8196 5.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8473 -136.1730 -150.9176 -5.8802 -1.8809 1.1139

JOB |

Energies

Energy Value Units
SCF Done: -1042.53920620 Eh
Zero-point correction 0.466319 Eh
Thermal correction to Energy 0.488959 Eh
Thermal correction to Enthalpy 0.489904 Eh
Thermal correction to Gibbs Free Energy 0.414895 Eh
Sum of electronic and zero-point Energies -1042.072887 Eh
Sum of electronic and thermal Energies -1042.050247 Eh
Sum of electronic and thermal Enthalpies -1042.049303 Eh
Sum of electronic and thermal Free Energies -1042.124311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8055 -0.1712 3.8610 5.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3464 -136.2193 -151.1452 6.3761 1.9196 0.0402

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