GENERAL INFO

Title: 000264897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O
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: -859.451217159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8893 -2.8776 -0.0900 4.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1247 -118.2011 -124.8219 -1.2116 -1.4874 0.4678

JOB |

Energies

Energy Value Units
SCF Done: -859.451242105 Eh
Zero-point correction 0.319414 Eh
Thermal correction to Energy 0.338543 Eh
Thermal correction to Enthalpy 0.339488 Eh
Thermal correction to Gibbs Free Energy 0.270887 Eh
Sum of electronic and zero-point Energies -859.131828 Eh
Sum of electronic and thermal Energies -859.112699 Eh
Sum of electronic and thermal Enthalpies -859.111755 Eh
Sum of electronic and thermal Free Energies -859.180355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0022 2.7203 0.0016 4.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0385 -117.9607 -124.9104 2.9596 0.1126 -0.0934

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