GENERAL INFO

Title: 000265794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O
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: -888.652264367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7626 -1.0453 1.7436 2.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3672 -120.2993 -135.9790 -0.7990 -7.3746 2.1069

JOB |

Energies

Energy Value Units
SCF Done: -888.652254496 Eh
Zero-point correction 0.389548 Eh
Thermal correction to Energy 0.409619 Eh
Thermal correction to Enthalpy 0.410563 Eh
Thermal correction to Gibbs Free Energy 0.339164 Eh
Sum of electronic and zero-point Energies -888.262707 Eh
Sum of electronic and thermal Energies -888.242636 Eh
Sum of electronic and thermal Enthalpies -888.241691 Eh
Sum of electronic and thermal Free Energies -888.313091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6868 -1.0735 -1.7575 2.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8575 -120.2493 -136.4561 0.8146 -6.8045 -2.2681

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