GENERAL INFO

Title: 000039033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -708.698706074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9713 0.0113 0.7124 2.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9295 -105.8357 -95.6779 0.1980 1.2558 -0.0485

JOB |

Energies

Energy Value Units
SCF Done: -708.698697631 Eh
Zero-point correction 0.252167 Eh
Thermal correction to Energy 0.267382 Eh
Thermal correction to Enthalpy 0.268326 Eh
Thermal correction to Gibbs Free Energy 0.207998 Eh
Sum of electronic and zero-point Energies -708.446530 Eh
Sum of electronic and thermal Energies -708.431316 Eh
Sum of electronic and thermal Enthalpies -708.430372 Eh
Sum of electronic and thermal Free Energies -708.490699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9758 -0.0077 0.7000 2.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0340 -105.8371 -95.6829 0.0623 -1.2758 -0.0153

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