GENERAL INFO

Title: 000031774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 5 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: -930.748487129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6183 6.4984 -0.0764 6.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1416 -124.6506 -127.5016 -4.2136 0.4654 0.0755

JOB |

Energies

Energy Value Units
SCF Done: -930.748482403 Eh
Zero-point correction 0.323212 Eh
Thermal correction to Energy 0.342460 Eh
Thermal correction to Enthalpy 0.343404 Eh
Thermal correction to Gibbs Free Energy 0.275528 Eh
Sum of electronic and zero-point Energies -930.425270 Eh
Sum of electronic and thermal Energies -930.406023 Eh
Sum of electronic and thermal Enthalpies -930.405078 Eh
Sum of electronic and thermal Free Energies -930.472954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6461 6.4915 0.0700 6.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0680 -125.5314 -127.5015 2.1142 0.4409 -0.0906

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