GENERAL INFO

Title: 000074259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 3
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: -1046.55146687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1216 -0.6245 0.6639 5.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4985 -121.3935 -144.4741 -4.0288 -5.5306 -4.6865

JOB |

Energies

Energy Value Units
SCF Done: -1046.55147775 Eh
Zero-point correction 0.308667 Eh
Thermal correction to Energy 0.330195 Eh
Thermal correction to Enthalpy 0.331139 Eh
Thermal correction to Gibbs Free Energy 0.255602 Eh
Sum of electronic and zero-point Energies -1046.242811 Eh
Sum of electronic and thermal Energies -1046.221283 Eh
Sum of electronic and thermal Enthalpies -1046.220339 Eh
Sum of electronic and thermal Free Energies -1046.295876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1194 -0.1710 -0.9038 5.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6537 -120.4947 -142.9981 3.9647 -10.3037 -5.4363

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