GENERAL INFO

Title: 000043008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -1045.09116008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7830 5.6314 0.0363 5.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8343 -128.1127 -134.4633 -1.0110 1.7568 5.4550

JOB |

Energies

Energy Value Units
SCF Done: -1045.09117825 Eh
Zero-point correction 0.357585 Eh
Thermal correction to Energy 0.379352 Eh
Thermal correction to Enthalpy 0.380297 Eh
Thermal correction to Gibbs Free Energy 0.303646 Eh
Sum of electronic and zero-point Energies -1044.733593 Eh
Sum of electronic and thermal Energies -1044.711826 Eh
Sum of electronic and thermal Enthalpies -1044.710882 Eh
Sum of electronic and thermal Free Energies -1044.787532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8528 5.5726 0.6350 5.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1629 -127.6343 -135.6668 -0.0614 1.5847 -4.5913

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