GENERAL INFO

Title: 000183684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1038.96983608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8225 -2.4402 -0.5450 2.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0069 -142.6641 -147.4114 12.4965 -3.6857 -4.0936

JOB |

Energies

Energy Value Units
SCF Done: -1038.96981580 Eh
Zero-point correction 0.395813 Eh
Thermal correction to Energy 0.419003 Eh
Thermal correction to Enthalpy 0.419948 Eh
Thermal correction to Gibbs Free Energy 0.339985 Eh
Sum of electronic and zero-point Energies -1038.574002 Eh
Sum of electronic and thermal Energies -1038.550812 Eh
Sum of electronic and thermal Enthalpies -1038.549868 Eh
Sum of electronic and thermal Free Energies -1038.629830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8361 2.0881 -1.3681 2.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3941 -149.0717 -141.6963 -7.5108 11.5922 -2.0921

Report data Creative Commons License
This HTML file Creative Commons License