GENERAL INFO

Title: 000056021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36776
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: -935.790770805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8074 -3.2328 -1.4550 3.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1044 -115.0149 -128.9021 -13.6411 -4.6492 -2.4223

JOB |

Energies

Energy Value Units
SCF Done: -935.790717763 Eh
Zero-point correction 0.345381 Eh
Thermal correction to Energy 0.365875 Eh
Thermal correction to Enthalpy 0.366819 Eh
Thermal correction to Gibbs Free Energy 0.295426 Eh
Sum of electronic and zero-point Energies -935.445337 Eh
Sum of electronic and thermal Energies -935.424843 Eh
Sum of electronic and thermal Enthalpies -935.423899 Eh
Sum of electronic and thermal Free Energies -935.495292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6578 3.4040 1.2239 3.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0480 -116.4096 -128.6750 12.6765 2.8641 -3.9909

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