GENERAL INFO

Title: 000292012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N5O
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: -1085.42747011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3626 -1.3624 3.8879 5.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0021 -148.6818 -143.8276 -17.8579 -6.3341 -2.0663

JOB |

Energies

Energy Value Units
SCF Done: -1085.42744655 Eh
Zero-point correction 0.388797 Eh
Thermal correction to Energy 0.414017 Eh
Thermal correction to Enthalpy 0.414962 Eh
Thermal correction to Gibbs Free Energy 0.331113 Eh
Sum of electronic and zero-point Energies -1085.038650 Eh
Sum of electronic and thermal Energies -1085.013429 Eh
Sum of electronic and thermal Enthalpies -1085.012485 Eh
Sum of electronic and thermal Free Energies -1085.096333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6552 -3.5333 1.5612 5.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6944 -143.0183 -149.7770 -7.6955 -17.6689 -2.3205

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