GENERAL INFO

Title: 000216018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27NO
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: -1021.22514135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5672 3.2325 -0.5183 4.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0002 -148.8163 -139.3527 16.4552 -0.8867 -1.2017

JOB |

Energies

Energy Value Units
SCF Done: -1021.22517480 Eh
Zero-point correction 0.442208 Eh
Thermal correction to Energy 0.464740 Eh
Thermal correction to Enthalpy 0.465684 Eh
Thermal correction to Gibbs Free Energy 0.387128 Eh
Sum of electronic and zero-point Energies -1020.782967 Eh
Sum of electronic and thermal Energies -1020.760435 Eh
Sum of electronic and thermal Enthalpies -1020.759491 Eh
Sum of electronic and thermal Free Energies -1020.838047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5446 3.2281 -0.6429 4.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0089 -149.1109 -139.3249 16.0199 -1.5428 -0.7090

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