GENERAL INFO

Title: 000017929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 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: -783.079908139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3248 2.4825 -0.1528 3.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5142 -95.2640 -111.7851 -3.3694 -2.6368 1.1455

JOB |

Energies

Energy Value Units
SCF Done: -783.079883022 Eh
Zero-point correction 0.294858 Eh
Thermal correction to Energy 0.311393 Eh
Thermal correction to Enthalpy 0.312337 Eh
Thermal correction to Gibbs Free Energy 0.251371 Eh
Sum of electronic and zero-point Energies -782.785025 Eh
Sum of electronic and thermal Energies -782.768490 Eh
Sum of electronic and thermal Enthalpies -782.767546 Eh
Sum of electronic and thermal Free Energies -782.828512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1877 2.6071 0.0754 3.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3013 -95.6104 -111.9134 3.7017 -2.3020 -1.0449

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