GENERAL INFO

Title: 000068916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 O 2
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: -1160.51674529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0540 -1.4453 0.1488 2.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4300 -130.0912 -145.7962 -0.7637 10.6744 -10.0095

JOB |

Energies

Energy Value Units
SCF Done: -1160.51675082 Eh
Zero-point correction 0.395793 Eh
Thermal correction to Energy 0.421316 Eh
Thermal correction to Enthalpy 0.422261 Eh
Thermal correction to Gibbs Free Energy 0.338422 Eh
Sum of electronic and zero-point Energies -1160.120957 Eh
Sum of electronic and thermal Energies -1160.095434 Eh
Sum of electronic and thermal Enthalpies -1160.094490 Eh
Sum of electronic and thermal Free Energies -1160.178329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4367 -2.0358 0.3503 2.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6880 -132.9639 -148.1660 16.3204 9.9477 2.2003

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