GENERAL INFO

Title: 000241430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O
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: -951.537579839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -5.7945 -0.2475 5.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4079 -113.2824 -135.9669 -0.0576 0.8858 0.8127

JOB |

Energies

Energy Value Units
SCF Done: -951.537575893 Eh
Zero-point correction 0.315142 Eh
Thermal correction to Energy 0.336841 Eh
Thermal correction to Enthalpy 0.337785 Eh
Thermal correction to Gibbs Free Energy 0.258314 Eh
Sum of electronic and zero-point Energies -951.222434 Eh
Sum of electronic and thermal Energies -951.200735 Eh
Sum of electronic and thermal Enthalpies -951.199790 Eh
Sum of electronic and thermal Free Energies -951.279262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -5.7998 0.0311 5.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4100 -113.4896 -135.9942 0.0193 0.9256 0.0084

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