GENERAL INFO

Title: 000049408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 1
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: -1022.41111668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2164 0.7505 1.0026 2.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5359 -144.4066 -141.7197 -2.1738 -4.6578 -5.0612

JOB |

Energies

Energy Value Units
SCF Done: -1022.41098335 Eh
Zero-point correction 0.464826 Eh
Thermal correction to Energy 0.486481 Eh
Thermal correction to Enthalpy 0.487425 Eh
Thermal correction to Gibbs Free Energy 0.414900 Eh
Sum of electronic and zero-point Energies -1021.946158 Eh
Sum of electronic and thermal Energies -1021.924503 Eh
Sum of electronic and thermal Enthalpies -1021.923559 Eh
Sum of electronic and thermal Free Energies -1021.996083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3179 -0.7107 0.7798 2.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1825 -144.0707 -141.0705 -2.6571 3.8774 4.8557

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