GENERAL INFO

Title: 000004988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1041.30292964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0376 2.0258 -5.0220 8.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5652 -134.7671 -145.8203 -10.8094 19.5196 -2.5819

JOB |

Energies

Energy Value Units
SCF Done: -1041.30282970 Eh
Zero-point correction 0.442636 Eh
Thermal correction to Energy 0.465119 Eh
Thermal correction to Enthalpy 0.466063 Eh
Thermal correction to Gibbs Free Energy 0.394124 Eh
Sum of electronic and zero-point Energies -1040.860193 Eh
Sum of electronic and thermal Energies -1040.837710 Eh
Sum of electronic and thermal Enthalpies -1040.836766 Eh
Sum of electronic and thermal Free Energies -1040.908706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0331 -1.8636 -5.0904 8.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4152 -135.1606 -145.3814 -10.5605 -20.5275 2.9285

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