GENERAL INFO

Title: 000146484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -932.121333078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5879 2.1358 2.0229 3.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1000 -102.6639 -129.1942 8.8713 -9.1667 -0.7380

JOB |

Energies

Energy Value Units
SCF Done: -932.121327336 Eh
Zero-point correction 0.279888 Eh
Thermal correction to Energy 0.297756 Eh
Thermal correction to Enthalpy 0.298700 Eh
Thermal correction to Gibbs Free Energy 0.234101 Eh
Sum of electronic and zero-point Energies -931.841440 Eh
Sum of electronic and thermal Energies -931.823571 Eh
Sum of electronic and thermal Enthalpies -931.822627 Eh
Sum of electronic and thermal Free Energies -931.887227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1515 -2.1316 -2.3032 3.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9645 -101.3903 -130.1468 -6.3551 7.9474 0.6942

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