GENERAL INFO

Title: 000209864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122665
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: -673.947761915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1945 0.6889 0.3807 0.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1655 -95.8262 -97.6394 9.9833 -3.1446 1.5504

JOB |

Energies

Energy Value Units
SCF Done: -673.947757447 Eh
Zero-point correction 0.300228 Eh
Thermal correction to Energy 0.314454 Eh
Thermal correction to Enthalpy 0.315398 Eh
Thermal correction to Gibbs Free Energy 0.260876 Eh
Sum of electronic and zero-point Energies -673.647529 Eh
Sum of electronic and thermal Energies -673.633304 Eh
Sum of electronic and thermal Enthalpies -673.632359 Eh
Sum of electronic and thermal Free Energies -673.686881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2044 -0.6809 -0.3898 0.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4029 -95.5764 -97.6186 -10.1774 2.9261 1.6156

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