GENERAL INFO

Title: 000170429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 1
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: -974.749637187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1096 -3.0607 0.8286 3.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1609 -120.9463 -140.7621 16.8292 -4.1741 -5.3866

JOB |

Energies

Energy Value Units
SCF Done: -974.749600977 Eh
Zero-point correction 0.356453 Eh
Thermal correction to Energy 0.378322 Eh
Thermal correction to Enthalpy 0.379267 Eh
Thermal correction to Gibbs Free Energy 0.304654 Eh
Sum of electronic and zero-point Energies -974.393148 Eh
Sum of electronic and thermal Energies -974.371279 Eh
Sum of electronic and thermal Enthalpies -974.370334 Eh
Sum of electronic and thermal Free Energies -974.444947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1335 3.1540 0.0794 3.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1323 -119.2291 -142.1386 17.1044 0.3896 0.1190

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