GENERAL INFO

Title: 000035302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -859.236585489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 1.2971 0.0023 1.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5701 -108.5263 -128.2535 -0.0190 -0.0198 0.4138

JOB |

Energies

Energy Value Units
SCF Done: -859.236588016 Eh
Zero-point correction 0.302371 Eh
Thermal correction to Energy 0.320952 Eh
Thermal correction to Enthalpy 0.321896 Eh
Thermal correction to Gibbs Free Energy 0.251872 Eh
Sum of electronic and zero-point Energies -858.934217 Eh
Sum of electronic and thermal Energies -858.915636 Eh
Sum of electronic and thermal Enthalpies -858.914692 Eh
Sum of electronic and thermal Free Energies -858.984716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -1.2957 0.0619 1.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5702 -108.5555 -128.2477 0.0119 0.0212 -0.5472

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