GENERAL INFO

Title: 000110429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -633.904733689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9172 -2.7470 0.3471 5.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1996 -65.3028 -89.6771 -2.5167 1.2938 -0.1574

JOB |

Energies

Energy Value Units
SCF Done: -633.904712116 Eh
Zero-point correction 0.261046 Eh
Thermal correction to Energy 0.275256 Eh
Thermal correction to Enthalpy 0.276200 Eh
Thermal correction to Gibbs Free Energy 0.220411 Eh
Sum of electronic and zero-point Energies -633.643666 Eh
Sum of electronic and thermal Energies -633.629456 Eh
Sum of electronic and thermal Enthalpies -633.628512 Eh
Sum of electronic and thermal Free Energies -633.684301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1742 2.3856 0.0124 5.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8406 -65.4639 -89.7475 -3.5114 0.0091 -0.0105

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