GENERAL INFO

Title: 000288965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183711
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: -1021.21767169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2112 0.6059 -3.2381 3.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6712 -146.6911 -146.0204 2.6097 -3.7920 1.1404

JOB |

Energies

Energy Value Units
SCF Done: -1021.21772298 Eh
Zero-point correction 0.436963 Eh
Thermal correction to Energy 0.461362 Eh
Thermal correction to Enthalpy 0.462307 Eh
Thermal correction to Gibbs Free Energy 0.383024 Eh
Sum of electronic and zero-point Energies -1020.780760 Eh
Sum of electronic and thermal Energies -1020.756361 Eh
Sum of electronic and thermal Enthalpies -1020.755416 Eh
Sum of electronic and thermal Free Energies -1020.834699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3412 -1.9589 2.5850 3.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8744 -144.9729 -148.3337 1.9522 -3.1013 -0.6032

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