GENERAL INFO

Title: 000176711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 O 2
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: -1089.16514249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4143 1.8857 0.0252 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1099 -153.2889 -145.3748 -0.6310 1.7269 11.4736

JOB |

Energies

Energy Value Units
SCF Done: -1089.16502860 Eh
Zero-point correction 0.390004 Eh
Thermal correction to Energy 0.412349 Eh
Thermal correction to Enthalpy 0.413293 Eh
Thermal correction to Gibbs Free Energy 0.337316 Eh
Sum of electronic and zero-point Energies -1088.775025 Eh
Sum of electronic and thermal Energies -1088.752680 Eh
Sum of electronic and thermal Enthalpies -1088.751736 Eh
Sum of electronic and thermal Free Energies -1088.827712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5273 -1.7117 -0.2558 3.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8177 -155.5760 -142.9647 0.9223 -2.2080 10.1180

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