GENERAL INFO

Title: 000134658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 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: -745.517704152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1128 2.2105 -1.2842 2.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4580 -94.7610 -98.8116 -5.7351 4.9058 -6.0726

JOB |

Energies

Energy Value Units
SCF Done: -745.517635858 Eh
Zero-point correction 0.235171 Eh
Thermal correction to Energy 0.249456 Eh
Thermal correction to Enthalpy 0.250400 Eh
Thermal correction to Gibbs Free Energy 0.192254 Eh
Sum of electronic and zero-point Energies -745.282464 Eh
Sum of electronic and thermal Energies -745.268180 Eh
Sum of electronic and thermal Enthalpies -745.267236 Eh
Sum of electronic and thermal Free Energies -745.325382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8125 -2.6670 -0.0214 2.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4969 -88.9744 -103.0411 -7.9666 -1.2730 1.6453

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