GENERAL INFO

Title: 000135354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 1
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: -857.044979580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4830 -0.4674 0.0661 4.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4659 -101.5760 -123.2903 -3.4661 -0.2251 0.1026

JOB |

Energies

Energy Value Units
SCF Done: -857.044978388 Eh
Zero-point correction 0.275518 Eh
Thermal correction to Energy 0.293003 Eh
Thermal correction to Enthalpy 0.293947 Eh
Thermal correction to Gibbs Free Energy 0.228088 Eh
Sum of electronic and zero-point Energies -856.769460 Eh
Sum of electronic and thermal Energies -856.751976 Eh
Sum of electronic and thermal Enthalpies -856.751032 Eh
Sum of electronic and thermal Free Energies -856.816891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4853 -0.4459 0.0640 4.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0797 -101.5684 -123.2897 -3.5367 -0.2435 0.1296

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