GENERAL INFO

Title: 000112677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87956
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: -817.746685127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5375 0.7942 -0.1121 9.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6412 -123.1844 -103.5618 -11.4958 -0.3640 3.3042

JOB |

Energies

Energy Value Units
SCF Done: -817.746688207 Eh
Zero-point correction 0.240951 Eh
Thermal correction to Energy 0.260083 Eh
Thermal correction to Enthalpy 0.261027 Eh
Thermal correction to Gibbs Free Energy 0.189974 Eh
Sum of electronic and zero-point Energies -817.505737 Eh
Sum of electronic and thermal Energies -817.486605 Eh
Sum of electronic and thermal Enthalpies -817.485661 Eh
Sum of electronic and thermal Free Energies -817.556714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5606 -0.4451 0.0798 9.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4473 -123.7144 -103.8527 12.2605 -0.4175 4.1423

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