GENERAL INFO

Title: 000155346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 2
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: -935.746175074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9809 2.4569 -2.4705 4.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2564 -131.9368 -127.4036 -20.0784 16.4548 -2.7875

JOB |

Energies

Energy Value Units
SCF Done: -935.746182454 Eh
Zero-point correction 0.343986 Eh
Thermal correction to Energy 0.365636 Eh
Thermal correction to Enthalpy 0.366580 Eh
Thermal correction to Gibbs Free Energy 0.291446 Eh
Sum of electronic and zero-point Energies -935.402197 Eh
Sum of electronic and thermal Energies -935.380547 Eh
Sum of electronic and thermal Enthalpies -935.379602 Eh
Sum of electronic and thermal Free Energies -935.454737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4454 -2.9947 -2.4655 4.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6453 -139.1657 -127.8927 -16.5036 -16.8482 -0.6775

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