GENERAL INFO

Title: 000100261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -934.364508694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8088 -2.1134 0.0481 6.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2761 -121.3794 -136.6110 -10.5957 0.0389 -0.2989

JOB |

Energies

Energy Value Units
SCF Done: -934.364502497 Eh
Zero-point correction 0.309787 Eh
Thermal correction to Energy 0.329194 Eh
Thermal correction to Enthalpy 0.330138 Eh
Thermal correction to Gibbs Free Energy 0.260045 Eh
Sum of electronic and zero-point Energies -934.054715 Eh
Sum of electronic and thermal Energies -934.035308 Eh
Sum of electronic and thermal Enthalpies -934.034364 Eh
Sum of electronic and thermal Free Energies -934.104458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8344 2.0422 0.0092 6.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8562 -121.8207 -136.6170 -9.2007 -0.0174 -0.0143

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