GENERAL INFO

Title: 000267558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32O2
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: -1044.66784512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3864 1.7107 0.1281 1.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1331 -146.3807 -151.2781 -3.1112 -10.3881 -2.6735

JOB |

Energies

Energy Value Units
SCF Done: -1044.66767372 Eh
Zero-point correction 0.494480 Eh
Thermal correction to Energy 0.519033 Eh
Thermal correction to Enthalpy 0.519977 Eh
Thermal correction to Gibbs Free Energy 0.440868 Eh
Sum of electronic and zero-point Energies -1044.173194 Eh
Sum of electronic and thermal Energies -1044.148640 Eh
Sum of electronic and thermal Enthalpies -1044.147696 Eh
Sum of electronic and thermal Free Energies -1044.226806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3985 -1.6674 -0.3960 1.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2902 -145.7524 -151.8633 1.2990 10.7707 -1.8488

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