GENERAL INFO

Title: 000183779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -896.314933530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5433 -2.5365 -2.3270 4.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4329 -114.1703 -125.4384 -7.6872 -20.1519 -4.8076

JOB |

Energies

Energy Value Units
SCF Done: -896.314909514 Eh
Zero-point correction 0.306332 Eh
Thermal correction to Energy 0.323797 Eh
Thermal correction to Enthalpy 0.324741 Eh
Thermal correction to Gibbs Free Energy 0.259876 Eh
Sum of electronic and zero-point Energies -896.008577 Eh
Sum of electronic and thermal Energies -895.991113 Eh
Sum of electronic and thermal Enthalpies -895.990169 Eh
Sum of electronic and thermal Free Energies -896.055033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5026 1.7550 -3.0093 4.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2113 -112.5381 -127.1507 -0.8470 21.4063 1.0266

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