GENERAL INFO

Title: 000174446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104190
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: -1010.66557765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2111 -0.1448 0.1698 2.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8976 -123.7001 -137.9631 9.7511 3.3513 -4.7166

JOB |

Energies

Energy Value Units
SCF Done: -1010.66556350 Eh
Zero-point correction 0.334755 Eh
Thermal correction to Energy 0.356328 Eh
Thermal correction to Enthalpy 0.357272 Eh
Thermal correction to Gibbs Free Energy 0.282598 Eh
Sum of electronic and zero-point Energies -1010.330809 Eh
Sum of electronic and thermal Energies -1010.309236 Eh
Sum of electronic and thermal Enthalpies -1010.308291 Eh
Sum of electronic and thermal Free Energies -1010.382966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2093 0.1592 -0.1800 2.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2428 -124.2347 -137.6129 -9.8057 -3.0435 -5.1853

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