GENERAL INFO

Title: 000065979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3
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: -629.682866880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8815 -3.8686 1.2091 4.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2235 -82.7778 -92.2628 -4.1010 3.1615 -1.9041

JOB |

Energies

Energy Value Units
SCF Done: -629.682871548 Eh
Zero-point correction 0.251126 Eh
Thermal correction to Energy 0.264239 Eh
Thermal correction to Enthalpy 0.265183 Eh
Thermal correction to Gibbs Free Energy 0.210978 Eh
Sum of electronic and zero-point Energies -629.431745 Eh
Sum of electronic and thermal Energies -629.418632 Eh
Sum of electronic and thermal Enthalpies -629.417688 Eh
Sum of electronic and thermal Free Energies -629.471894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7973 -3.9172 -1.1073 4.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5080 -82.9817 -92.2458 4.0828 2.9661 1.8533

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