GENERAL INFO

Title: 000075054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1051.08420000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1972 1.4409 2.6004 4.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9211 -139.8467 -142.1112 -7.3053 -1.3616 -4.4847

JOB |

Energies

Energy Value Units
SCF Done: -1051.08406680 Eh
Zero-point correction 0.385037 Eh
Thermal correction to Energy 0.407763 Eh
Thermal correction to Enthalpy 0.408707 Eh
Thermal correction to Gibbs Free Energy 0.330224 Eh
Sum of electronic and zero-point Energies -1050.699030 Eh
Sum of electronic and thermal Energies -1050.676304 Eh
Sum of electronic and thermal Enthalpies -1050.675359 Eh
Sum of electronic and thermal Free Energies -1050.753843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3260 -0.0592 -2.8279 4.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6067 -135.6609 -144.3674 6.3275 4.6569 -1.8831

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