GENERAL INFO

Title: 000135283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -781.915975682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4358 0.0586 -0.1637 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7704 -99.7718 -116.7678 -6.3539 -0.2020 -1.1635

JOB |

Energies

Energy Value Units
SCF Done: -781.915972137 Eh
Zero-point correction 0.271443 Eh
Thermal correction to Energy 0.287924 Eh
Thermal correction to Enthalpy 0.288869 Eh
Thermal correction to Gibbs Free Energy 0.225169 Eh
Sum of electronic and zero-point Energies -781.644530 Eh
Sum of electronic and thermal Energies -781.628048 Eh
Sum of electronic and thermal Enthalpies -781.627104 Eh
Sum of electronic and thermal Free Energies -781.690804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4357 0.0946 0.1491 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4871 -99.9004 -116.8182 6.3226 -0.1855 0.7874

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