GENERAL INFO

Title: 000280764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O3
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: -1041.28810440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6188 -0.0671 -1.0965 2.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8713 -138.7038 -139.9419 -2.3793 -13.0541 -1.1026

JOB |

Energies

Energy Value Units
SCF Done: -1041.28796037 Eh
Zero-point correction 0.439127 Eh
Thermal correction to Energy 0.464648 Eh
Thermal correction to Enthalpy 0.465592 Eh
Thermal correction to Gibbs Free Energy 0.380511 Eh
Sum of electronic and zero-point Energies -1040.848834 Eh
Sum of electronic and thermal Energies -1040.823313 Eh
Sum of electronic and thermal Enthalpies -1040.822368 Eh
Sum of electronic and thermal Free Energies -1040.907449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6002 -0.2882 1.1050 2.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3180 -139.2343 -139.6227 4.9399 -12.2060 1.4051

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