GENERAL INFO

Title: 000116058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -937.004980601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8442 4.2688 -6.4530 8.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9265 -129.5645 -144.1167 2.5787 5.3987 19.2308

JOB |

Energies

Energy Value Units
SCF Done: -937.004883841 Eh
Zero-point correction 0.368739 Eh
Thermal correction to Energy 0.389439 Eh
Thermal correction to Enthalpy 0.390383 Eh
Thermal correction to Gibbs Free Energy 0.316815 Eh
Sum of electronic and zero-point Energies -936.636144 Eh
Sum of electronic and thermal Energies -936.615445 Eh
Sum of electronic and thermal Enthalpies -936.614501 Eh
Sum of electronic and thermal Free Energies -936.688069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8307 6.4934 5.0100 8.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9507 -138.3484 -127.9143 -12.9919 -4.8585 -15.5357

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