GENERAL INFO

Title: 000148761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 3 O 2
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: -894.053517157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2393 -1.2174 -1.6955 3.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8039 -103.6754 -120.0580 7.8894 10.4488 -12.4625

JOB |

Energies

Energy Value Units
SCF Done: -894.053530221 Eh
Zero-point correction 0.269567 Eh
Thermal correction to Energy 0.287609 Eh
Thermal correction to Enthalpy 0.288553 Eh
Thermal correction to Gibbs Free Energy 0.220940 Eh
Sum of electronic and zero-point Energies -893.783963 Eh
Sum of electronic and thermal Energies -893.765921 Eh
Sum of electronic and thermal Enthalpies -893.764977 Eh
Sum of electronic and thermal Free Energies -893.832591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1906 0.1598 -2.1332 3.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4070 -97.0520 -125.8356 1.6063 -13.4974 -0.3448

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