GENERAL INFO

Title: 000259889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O3
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: -1043.70233959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0234 0.7574 0.7394 5.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8491 -145.4748 -143.0740 -1.3319 15.3106 4.1596

JOB |

Energies

Energy Value Units
SCF Done: -1043.70234008 Eh
Zero-point correction 0.488447 Eh
Thermal correction to Energy 0.512009 Eh
Thermal correction to Enthalpy 0.512953 Eh
Thermal correction to Gibbs Free Energy 0.438893 Eh
Sum of electronic and zero-point Energies -1043.213893 Eh
Sum of electronic and thermal Energies -1043.190331 Eh
Sum of electronic and thermal Enthalpies -1043.189387 Eh
Sum of electronic and thermal Free Energies -1043.263447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0248 0.7187 0.7675 5.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5181 -145.4122 -143.2364 -1.8646 15.5479 4.3447

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