GENERAL INFO

Title: 000126571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65361
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: -673.949038811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0927 -0.4176 -0.0985 0.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1948 -93.8331 -96.8571 -0.0648 4.4565 0.5031

JOB |

Energies

Energy Value Units
SCF Done: -673.949045709 Eh
Zero-point correction 0.301588 Eh
Thermal correction to Energy 0.315390 Eh
Thermal correction to Enthalpy 0.316334 Eh
Thermal correction to Gibbs Free Energy 0.262124 Eh
Sum of electronic and zero-point Energies -673.647458 Eh
Sum of electronic and thermal Energies -673.633656 Eh
Sum of electronic and thermal Enthalpies -673.632712 Eh
Sum of electronic and thermal Free Energies -673.686922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0962 0.4184 0.0915 0.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1450 -93.7851 -96.9384 0.1094 -4.3351 0.4397

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