GENERAL INFO

Title: 000081807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -875.382783762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2935 0.4265 -0.6502 8.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9347 -115.6307 -110.2210 -5.4127 0.6847 -8.4121

JOB |

Energies

Energy Value Units
SCF Done: -875.382810632 Eh
Zero-point correction 0.304824 Eh
Thermal correction to Energy 0.324290 Eh
Thermal correction to Enthalpy 0.325235 Eh
Thermal correction to Gibbs Free Energy 0.256186 Eh
Sum of electronic and zero-point Energies -875.077987 Eh
Sum of electronic and thermal Energies -875.058520 Eh
Sum of electronic and thermal Enthalpies -875.057576 Eh
Sum of electronic and thermal Free Energies -875.126624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3052 -0.5366 0.3448 8.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6515 -103.6374 -121.5759 1.5218 2.7359 0.3665

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