GENERAL INFO

Title: 000153587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 4 O 1
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: -1107.42009865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1410 -1.9180 -0.2396 1.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3561 -121.7140 -159.1748 -30.3206 -1.2370 -0.1717

JOB |

Energies

Energy Value Units
SCF Done: -1107.42002418 Eh
Zero-point correction 0.410940 Eh
Thermal correction to Energy 0.434923 Eh
Thermal correction to Enthalpy 0.435868 Eh
Thermal correction to Gibbs Free Energy 0.357235 Eh
Sum of electronic and zero-point Energies -1107.009084 Eh
Sum of electronic and thermal Energies -1106.985101 Eh
Sum of electronic and thermal Enthalpies -1106.984157 Eh
Sum of electronic and thermal Free Energies -1107.062789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3068 1.8969 0.2498 1.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5401 -137.0322 -159.2398 32.5685 0.8227 -1.0481

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