GENERAL INFO

Title: 000208198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -728.037062766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5577 0.9181 -0.3928 2.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7517 -96.0284 -101.9293 -3.2338 2.4116 -6.5774

JOB |

Energies

Energy Value Units
SCF Done: -728.037058852 Eh
Zero-point correction 0.290919 Eh
Thermal correction to Energy 0.308203 Eh
Thermal correction to Enthalpy 0.309147 Eh
Thermal correction to Gibbs Free Energy 0.244103 Eh
Sum of electronic and zero-point Energies -727.746140 Eh
Sum of electronic and thermal Energies -727.728856 Eh
Sum of electronic and thermal Enthalpies -727.727911 Eh
Sum of electronic and thermal Free Energies -727.792956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5546 0.9963 -0.1391 2.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7076 -92.6185 -105.4570 -4.2182 0.6507 -3.1397

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