GENERAL INFO

Title: 000201066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119752
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: -817.827820464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5026 -6.1485 0.0381 6.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6049 -102.6108 -117.0450 -15.7541 -0.3837 0.1132

JOB |

Energies

Energy Value Units
SCF Done: -817.827819522 Eh
Zero-point correction 0.247961 Eh
Thermal correction to Energy 0.262975 Eh
Thermal correction to Enthalpy 0.263919 Eh
Thermal correction to Gibbs Free Energy 0.204241 Eh
Sum of electronic and zero-point Energies -817.579859 Eh
Sum of electronic and thermal Energies -817.564845 Eh
Sum of electronic and thermal Enthalpies -817.563901 Eh
Sum of electronic and thermal Free Energies -817.623579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5241 6.1433 0.0044 6.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3061 -102.6407 -117.0484 15.0559 -0.0395 0.0110

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