GENERAL INFO

Title: 000107790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 5
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: -853.164105926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9571 -1.5649 -0.0530 6.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7719 -103.4198 -123.5840 -16.1731 1.2164 -0.6189

JOB |

Energies

Energy Value Units
SCF Done: -853.164133172 Eh
Zero-point correction 0.275570 Eh
Thermal correction to Energy 0.292943 Eh
Thermal correction to Enthalpy 0.293887 Eh
Thermal correction to Gibbs Free Energy 0.228836 Eh
Sum of electronic and zero-point Energies -852.888563 Eh
Sum of electronic and thermal Energies -852.871190 Eh
Sum of electronic and thermal Enthalpies -852.870246 Eh
Sum of electronic and thermal Free Energies -852.935297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9123 1.7270 0.0062 6.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8224 -104.2488 -123.6155 -15.5445 -0.0069 0.0039

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