GENERAL INFO

Title: 000099475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 2
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: -967.351740177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0565 -1.5211 -1.2808 1.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1852 -134.0477 -140.5786 1.3694 24.6607 0.4606

JOB |

Energies

Energy Value Units
SCF Done: -967.351691668 Eh
Zero-point correction 0.461475 Eh
Thermal correction to Energy 0.483849 Eh
Thermal correction to Enthalpy 0.484793 Eh
Thermal correction to Gibbs Free Energy 0.411619 Eh
Sum of electronic and zero-point Energies -966.890217 Eh
Sum of electronic and thermal Energies -966.867843 Eh
Sum of electronic and thermal Enthalpies -966.866899 Eh
Sum of electronic and thermal Free Energies -966.940073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0560 -1.5516 -1.2435 1.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1748 -134.2463 -140.5756 1.9961 24.6415 0.2310

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