GENERAL INFO

Title: 000227100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O4
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: -1118.85968739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6193 1.5057 -3.7307 4.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7815 -154.5300 -155.9497 -5.2088 1.2188 9.5432

JOB |

Energies

Energy Value Units
SCF Done: -1118.85961091 Eh
Zero-point correction 0.492219 Eh
Thermal correction to Energy 0.517070 Eh
Thermal correction to Enthalpy 0.518014 Eh
Thermal correction to Gibbs Free Energy 0.438993 Eh
Sum of electronic and zero-point Energies -1118.367392 Eh
Sum of electronic and thermal Energies -1118.342541 Eh
Sum of electronic and thermal Enthalpies -1118.341597 Eh
Sum of electronic and thermal Free Energies -1118.420618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6038 1.3428 3.7991 4.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5343 -154.2272 -156.4363 5.2345 1.3507 -9.6399

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