GENERAL INFO

Title: 000150378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -817.858756944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0336 -2.3552 0.1884 8.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6478 -82.4204 -116.4331 7.7357 0.3111 4.0773

JOB |

Energies

Energy Value Units
SCF Done: -817.858770772 Eh
Zero-point correction 0.249579 Eh
Thermal correction to Energy 0.265324 Eh
Thermal correction to Enthalpy 0.266268 Eh
Thermal correction to Gibbs Free Energy 0.206453 Eh
Sum of electronic and zero-point Energies -817.609192 Eh
Sum of electronic and thermal Energies -817.593447 Eh
Sum of electronic and thermal Enthalpies -817.592502 Eh
Sum of electronic and thermal Free Energies -817.652318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9597 2.6013 0.0146 8.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6741 -82.0400 -117.0000 -6.1939 0.0020 0.0369

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