GENERAL INFO

Title: 000041798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27181
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: -673.937610696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4990 0.2593 0.1435 1.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5208 -93.3802 -91.3967 -0.4651 2.6459 -5.1376

JOB |

Energies

Energy Value Units
SCF Done: -673.937584388 Eh
Zero-point correction 0.299948 Eh
Thermal correction to Energy 0.314321 Eh
Thermal correction to Enthalpy 0.315265 Eh
Thermal correction to Gibbs Free Energy 0.258685 Eh
Sum of electronic and zero-point Energies -673.637637 Eh
Sum of electronic and thermal Energies -673.623264 Eh
Sum of electronic and thermal Enthalpies -673.622319 Eh
Sum of electronic and thermal Free Energies -673.678900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5051 0.2403 -0.1050 1.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6155 -92.9851 -91.9694 0.6752 3.0346 5.2015

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