GENERAL INFO

Title: 000054426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -816.597350447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7708 -3.1227 -0.6230 3.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8759 -103.5969 -114.7073 -3.9516 1.5109 2.1053

JOB |

Energies

Energy Value Units
SCF Done: -816.597300668 Eh
Zero-point correction 0.225812 Eh
Thermal correction to Energy 0.240538 Eh
Thermal correction to Enthalpy 0.241482 Eh
Thermal correction to Gibbs Free Energy 0.180980 Eh
Sum of electronic and zero-point Energies -816.371488 Eh
Sum of electronic and thermal Energies -816.356763 Eh
Sum of electronic and thermal Enthalpies -816.355819 Eh
Sum of electronic and thermal Free Energies -816.416321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6688 -3.2071 0.0073 3.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9366 -103.0294 -115.2810 -3.9834 0.0618 0.0610

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