GENERAL INFO

Title: 000149193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1010.74960546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4210 -0.1983 0.4052 6.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1126 -123.4523 -138.4715 -22.6084 0.8116 -6.5717

JOB |

Energies

Energy Value Units
SCF Done: -1010.74957091 Eh
Zero-point correction 0.337467 Eh
Thermal correction to Energy 0.358151 Eh
Thermal correction to Enthalpy 0.359095 Eh
Thermal correction to Gibbs Free Energy 0.285656 Eh
Sum of electronic and zero-point Energies -1010.412103 Eh
Sum of electronic and thermal Energies -1010.391420 Eh
Sum of electronic and thermal Enthalpies -1010.390476 Eh
Sum of electronic and thermal Free Energies -1010.463915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4198 0.4483 -0.1130 6.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4112 -120.4862 -139.9168 22.0665 3.6590 -2.8868

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