GENERAL INFO

Title: 000229936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3
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: -743.827934432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8343 -4.7620 -0.3821 4.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6873 -104.1397 -109.9172 -21.8635 -5.0739 -1.1214

JOB |

Energies

Energy Value Units
SCF Done: -743.827957673 Eh
Zero-point correction 0.265270 Eh
Thermal correction to Energy 0.281658 Eh
Thermal correction to Enthalpy 0.282602 Eh
Thermal correction to Gibbs Free Energy 0.219246 Eh
Sum of electronic and zero-point Energies -743.562688 Eh
Sum of electronic and thermal Energies -743.546300 Eh
Sum of electronic and thermal Enthalpies -743.545356 Eh
Sum of electronic and thermal Free Energies -743.608712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7242 -4.6453 1.1913 4.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6309 -104.8330 -110.2265 20.8041 -8.7200 0.4256

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