GENERAL INFO

Title: 000114099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -744.072405327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7256 -0.8165 -1.2084 1.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1442 -94.1988 -104.5944 4.3771 4.0296 -1.2355

JOB |

Energies

Energy Value Units
SCF Done: -744.072431103 Eh
Zero-point correction 0.281642 Eh
Thermal correction to Energy 0.298143 Eh
Thermal correction to Enthalpy 0.299087 Eh
Thermal correction to Gibbs Free Energy 0.236756 Eh
Sum of electronic and zero-point Energies -743.790789 Eh
Sum of electronic and thermal Energies -743.774288 Eh
Sum of electronic and thermal Enthalpies -743.773344 Eh
Sum of electronic and thermal Free Energies -743.835675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7646 -0.7938 1.1995 1.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4846 -93.8109 -104.6303 -5.5070 3.6682 1.3516

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