GENERAL INFO

Title: 000222297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130040
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: -1044.65451212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1332 0.1228 2.6901 2.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9107 -144.4309 -146.9403 -1.9358 -11.4389 -5.7796

JOB |

Energies

Energy Value Units
SCF Done: -1044.65456965 Eh
Zero-point correction 0.490300 Eh
Thermal correction to Energy 0.517277 Eh
Thermal correction to Enthalpy 0.518222 Eh
Thermal correction to Gibbs Free Energy 0.430499 Eh
Sum of electronic and zero-point Energies -1044.164269 Eh
Sum of electronic and thermal Energies -1044.137292 Eh
Sum of electronic and thermal Enthalpies -1044.136348 Eh
Sum of electronic and thermal Free Energies -1044.224070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0471 0.2100 2.7192 2.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5068 -142.7569 -148.1219 -0.2631 12.3732 4.3553

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