GENERAL INFO

Title: 000022509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19078
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: -708.645114631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2834 -2.5407 0.9344 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4686 -87.7608 -97.5676 0.6164 0.8420 -0.1622

JOB |

Energies

Energy Value Units
SCF Done: -708.645110702 Eh
Zero-point correction 0.252287 Eh
Thermal correction to Energy 0.267175 Eh
Thermal correction to Enthalpy 0.268119 Eh
Thermal correction to Gibbs Free Energy 0.208264 Eh
Sum of electronic and zero-point Energies -708.392823 Eh
Sum of electronic and thermal Energies -708.377935 Eh
Sum of electronic and thermal Enthalpies -708.376991 Eh
Sum of electronic and thermal Free Energies -708.436847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2914 2.6878 -0.3158 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4791 -87.9998 -97.1603 -0.6407 -0.5221 2.0741

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