GENERAL INFO

Title: 000071210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46447
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: -745.533554994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5104 -1.7956 -0.0060 2.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7137 -100.0980 -96.0589 -7.3488 -0.0227 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -745.533550834 Eh
Zero-point correction 0.234998 Eh
Thermal correction to Energy 0.248699 Eh
Thermal correction to Enthalpy 0.249643 Eh
Thermal correction to Gibbs Free Energy 0.193008 Eh
Sum of electronic and zero-point Energies -745.298553 Eh
Sum of electronic and thermal Energies -745.284852 Eh
Sum of electronic and thermal Enthalpies -745.283908 Eh
Sum of electronic and thermal Free Energies -745.340543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4892 -1.8132 0.0037 2.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4594 -99.7658 -96.0591 7.4806 -0.0135 0.0066

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