GENERAL INFO

Title: 000249171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N4O2
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: -1106.30614329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 1.8649 0.0240 1.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6441 -138.2704 -142.8279 0.1866 -17.4487 0.1398

JOB |

Energies

Energy Value Units
SCF Done: -1106.30612489 Eh
Zero-point correction 0.397525 Eh
Thermal correction to Energy 0.423215 Eh
Thermal correction to Enthalpy 0.424159 Eh
Thermal correction to Gibbs Free Energy 0.338858 Eh
Sum of electronic and zero-point Energies -1105.908600 Eh
Sum of electronic and thermal Energies -1105.882910 Eh
Sum of electronic and thermal Enthalpies -1105.881966 Eh
Sum of electronic and thermal Free Energies -1105.967267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 1.8653 0.0087 1.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3595 -138.8164 -134.1091 0.0956 -19.8944 -0.0477

Report data Creative Commons License
This HTML file Creative Commons License