GENERAL INFO

Title: 000058933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4
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: -800.291509942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 -6.9066 1.4465 7.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4969 -120.9943 -110.7593 21.2647 -9.3605 1.1103

JOB |

Energies

Energy Value Units
SCF Done: -800.291442430 Eh
Zero-point correction 0.305597 Eh
Thermal correction to Energy 0.322427 Eh
Thermal correction to Enthalpy 0.323372 Eh
Thermal correction to Gibbs Free Energy 0.260319 Eh
Sum of electronic and zero-point Energies -799.985846 Eh
Sum of electronic and thermal Energies -799.969015 Eh
Sum of electronic and thermal Enthalpies -799.968071 Eh
Sum of electronic and thermal Free Energies -800.031123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5284 -6.9045 -1.3638 7.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9372 -123.9450 -110.6440 -21.4679 -9.3545 -1.5304

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