GENERAL INFO

Title: 000147655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1027.90448470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0759 4.4804 -0.0129 4.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3534 -109.5008 -131.7567 0.0756 -10.4721 0.1070

JOB |

Energies

Energy Value Units
SCF Done: -1027.90453041 Eh
Zero-point correction 0.346114 Eh
Thermal correction to Energy 0.368219 Eh
Thermal correction to Enthalpy 0.369163 Eh
Thermal correction to Gibbs Free Energy 0.291671 Eh
Sum of electronic and zero-point Energies -1027.558417 Eh
Sum of electronic and thermal Energies -1027.536311 Eh
Sum of electronic and thermal Enthalpies -1027.535367 Eh
Sum of electronic and thermal Free Energies -1027.612860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.4811 0.0003 4.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3995 -109.4007 -127.7058 0.0153 12.7954 0.0030

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