GENERAL INFO

Title: 000150785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99721
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: -1042.51754176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9640 -0.2913 -0.8981 4.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3361 -131.7197 -144.7749 0.2320 22.8314 -1.0840

JOB |

Energies

Energy Value Units
SCF Done: -1042.51758800 Eh
Zero-point correction 0.465895 Eh
Thermal correction to Energy 0.489304 Eh
Thermal correction to Enthalpy 0.490249 Eh
Thermal correction to Gibbs Free Energy 0.414900 Eh
Sum of electronic and zero-point Energies -1042.051693 Eh
Sum of electronic and thermal Energies -1042.028284 Eh
Sum of electronic and thermal Enthalpies -1042.027339 Eh
Sum of electronic and thermal Free Energies -1042.102688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9685 -0.3166 -0.8681 4.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6487 -131.7703 -144.9787 0.4632 23.1848 -1.2982

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