GENERAL INFO

Title: 000053691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1182.94427935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6939 -7.8296 -5.7820 9.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3621 -92.5455 -143.5072 -6.9609 6.2129 -1.6375

JOB |

Energies

Energy Value Units
SCF Done: -1182.94430955 Eh
Zero-point correction 0.429977 Eh
Thermal correction to Energy 0.454806 Eh
Thermal correction to Enthalpy 0.455750 Eh
Thermal correction to Gibbs Free Energy 0.373442 Eh
Sum of electronic and zero-point Energies -1182.514332 Eh
Sum of electronic and thermal Energies -1182.489504 Eh
Sum of electronic and thermal Enthalpies -1182.488559 Eh
Sum of electronic and thermal Free Energies -1182.570867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2267 5.7033 6.5090 9.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5603 -102.9412 -141.9681 12.9230 -6.5773 5.9739

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