GENERAL INFO

Title: 000048086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 3
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: -1172.69868135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8230 1.4725 1.9754 2.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5237 -166.8260 -157.1072 7.6353 1.5292 -0.9718

JOB |

Energies

Energy Value Units
SCF Done: -1172.69857924 Eh
Zero-point correction 0.469788 Eh
Thermal correction to Energy 0.496066 Eh
Thermal correction to Enthalpy 0.497010 Eh
Thermal correction to Gibbs Free Energy 0.409023 Eh
Sum of electronic and zero-point Energies -1172.228792 Eh
Sum of electronic and thermal Energies -1172.202513 Eh
Sum of electronic and thermal Enthalpies -1172.201569 Eh
Sum of electronic and thermal Free Energies -1172.289556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2581 -1.4663 2.1285 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5184 -160.3952 -156.8353 11.2678 -2.6682 0.8194

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