GENERAL INFO

Title: 000246547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4
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: -799.076598656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 6.6384 -0.0051 6.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8240 -110.8667 -108.9690 0.0241 0.7793 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -799.076578945 Eh
Zero-point correction 0.281550 Eh
Thermal correction to Energy 0.298517 Eh
Thermal correction to Enthalpy 0.299461 Eh
Thermal correction to Gibbs Free Energy 0.236027 Eh
Sum of electronic and zero-point Energies -798.795029 Eh
Sum of electronic and thermal Energies -798.778062 Eh
Sum of electronic and thermal Enthalpies -798.777118 Eh
Sum of electronic and thermal Free Energies -798.840552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 6.6382 0.0007 6.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3547 -112.3678 -109.4409 0.0021 -2.8032 0.0034

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