GENERAL INFO

Title: 000224548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H33NO
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: -1024.82374257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0915 -0.3574 -3.0466 3.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9668 -144.6207 -160.1387 4.2763 -2.3054 -3.7131

JOB |

Energies

Energy Value Units
SCF Done: -1024.82370982 Eh
Zero-point correction 0.505067 Eh
Thermal correction to Energy 0.531446 Eh
Thermal correction to Enthalpy 0.532391 Eh
Thermal correction to Gibbs Free Energy 0.445771 Eh
Sum of electronic and zero-point Energies -1024.318643 Eh
Sum of electronic and thermal Energies -1024.292263 Eh
Sum of electronic and thermal Enthalpies -1024.291319 Eh
Sum of electronic and thermal Free Energies -1024.377939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0150 0.2878 3.0803 3.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1476 -144.8290 -160.7477 -3.5704 1.9507 -3.0481

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