GENERAL INFO

Title: 000097975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -673.932500002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7412 -2.3690 -1.6551 3.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1463 -108.0484 -94.9921 -5.5393 -1.4670 -10.1872

JOB |

Energies

Energy Value Units
SCF Done: -673.932499173 Eh
Zero-point correction 0.294161 Eh
Thermal correction to Energy 0.310110 Eh
Thermal correction to Enthalpy 0.311054 Eh
Thermal correction to Gibbs Free Energy 0.250065 Eh
Sum of electronic and zero-point Energies -673.638339 Eh
Sum of electronic and thermal Energies -673.622389 Eh
Sum of electronic and thermal Enthalpies -673.621445 Eh
Sum of electronic and thermal Free Energies -673.682434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5731 -2.2863 -1.9182 3.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4135 -107.1109 -96.2886 -4.1450 -0.9010 -11.2656

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