GENERAL INFO

Title: 000267591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O2
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: -934.643693522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1319 -2.4683 1.0079 2.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1459 -127.0878 -133.5005 13.0406 4.5696 -13.0960

JOB |

Energies

Energy Value Units
SCF Done: -934.643691722 Eh
Zero-point correction 0.326736 Eh
Thermal correction to Energy 0.346106 Eh
Thermal correction to Enthalpy 0.347050 Eh
Thermal correction to Gibbs Free Energy 0.276739 Eh
Sum of electronic and zero-point Energies -934.316956 Eh
Sum of electronic and thermal Energies -934.297586 Eh
Sum of electronic and thermal Enthalpies -934.296642 Eh
Sum of electronic and thermal Free Energies -934.366953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3530 -2.4194 -1.0718 2.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7164 -128.8758 -131.1107 -13.7723 5.9898 12.8584

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