GENERAL INFO

Title: 000164870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104093
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: -897.414574646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1863 -0.3394 0.0216 5.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4189 -113.6475 -112.9094 -1.9620 -3.5644 1.4854

JOB |

Energies

Energy Value Units
SCF Done: -897.414590178 Eh
Zero-point correction 0.326872 Eh
Thermal correction to Energy 0.344025 Eh
Thermal correction to Enthalpy 0.344969 Eh
Thermal correction to Gibbs Free Energy 0.281026 Eh
Sum of electronic and zero-point Energies -897.087718 Eh
Sum of electronic and thermal Energies -897.070565 Eh
Sum of electronic and thermal Enthalpies -897.069621 Eh
Sum of electronic and thermal Free Energies -897.133564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1805 -0.3631 0.2257 5.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8342 -113.7883 -113.2112 2.0464 -5.8555 -1.3422

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