GENERAL INFO

Title: 000022001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 2
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: -785.988375068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0432 6.9769 0.3013 7.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8338 -109.0389 -108.4118 -1.6577 -3.5946 -0.5504

JOB |

Energies

Energy Value Units
SCF Done: -785.988411592 Eh
Zero-point correction 0.289467 Eh
Thermal correction to Energy 0.305008 Eh
Thermal correction to Enthalpy 0.305953 Eh
Thermal correction to Gibbs Free Energy 0.247234 Eh
Sum of electronic and zero-point Energies -785.698944 Eh
Sum of electronic and thermal Energies -785.683403 Eh
Sum of electronic and thermal Enthalpies -785.682459 Eh
Sum of electronic and thermal Free Energies -785.741178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7577 -6.7327 0.0627 7.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7681 -110.7739 -108.6928 0.5286 1.9313 1.5526

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