GENERAL INFO

Title: 000285152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N5
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: -892.400243354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8893 -6.5089 2.4852 7.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9920 -140.1137 -109.7466 -12.6899 2.1099 4.5522

JOB |

Energies

Energy Value Units
SCF Done: -892.400210616 Eh
Zero-point correction 0.303155 Eh
Thermal correction to Energy 0.321490 Eh
Thermal correction to Enthalpy 0.322434 Eh
Thermal correction to Gibbs Free Energy 0.252978 Eh
Sum of electronic and zero-point Energies -892.097056 Eh
Sum of electronic and thermal Energies -892.078721 Eh
Sum of electronic and thermal Enthalpies -892.077777 Eh
Sum of electronic and thermal Free Energies -892.147232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5828 -5.8688 -3.8943 7.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2619 -137.4873 -114.2834 10.0795 3.9476 -11.5270

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