GENERAL INFO

Title: 000183406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -897.536824882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7990 1.9726 -0.2174 2.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3460 -113.6146 -125.9589 2.7132 -0.4432 -9.3084

JOB |

Energies

Energy Value Units
SCF Done: -897.536814752 Eh
Zero-point correction 0.327706 Eh
Thermal correction to Energy 0.346786 Eh
Thermal correction to Enthalpy 0.347731 Eh
Thermal correction to Gibbs Free Energy 0.277695 Eh
Sum of electronic and zero-point Energies -897.209108 Eh
Sum of electronic and thermal Energies -897.190028 Eh
Sum of electronic and thermal Enthalpies -897.189084 Eh
Sum of electronic and thermal Free Energies -897.259119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7635 1.7969 0.9146 2.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8025 -109.0211 -130.5571 1.7089 2.3017 0.8511

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