GENERAL INFO

Title: 000222808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132373
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: -1043.71810535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4719 2.7720 -1.1491 6.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8391 -145.2967 -147.6192 7.1214 21.3310 0.5663

JOB |

Energies

Energy Value Units
SCF Done: -1043.71814948 Eh
Zero-point correction 0.488515 Eh
Thermal correction to Energy 0.512223 Eh
Thermal correction to Enthalpy 0.513168 Eh
Thermal correction to Gibbs Free Energy 0.436993 Eh
Sum of electronic and zero-point Energies -1043.229634 Eh
Sum of electronic and thermal Energies -1043.205926 Eh
Sum of electronic and thermal Enthalpies -1043.204982 Eh
Sum of electronic and thermal Free Energies -1043.281157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4830 2.7783 1.0775 6.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9460 -145.3884 -147.8290 -6.4913 21.8879 -0.5749

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