GENERAL INFO

Title: 000145797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 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: -1010.98068036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7668 1.6800 0.2052 2.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0272 -130.4267 -131.6043 -30.9645 6.8058 1.3723

JOB |

Energies

Energy Value Units
SCF Done: -1010.98067528 Eh
Zero-point correction 0.353353 Eh
Thermal correction to Energy 0.374626 Eh
Thermal correction to Enthalpy 0.375570 Eh
Thermal correction to Gibbs Free Energy 0.302031 Eh
Sum of electronic and zero-point Energies -1010.627323 Eh
Sum of electronic and thermal Energies -1010.606049 Eh
Sum of electronic and thermal Enthalpies -1010.605105 Eh
Sum of electronic and thermal Free Energies -1010.678644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7658 -1.6716 -0.2718 2.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1924 -130.8528 -131.8820 30.9961 -5.7901 2.1049

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