GENERAL INFO

Title: 000270521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2
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: -749.063090022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0668 -0.1074 -0.5686 1.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5681 -100.3799 -104.6290 -1.2263 1.6703 -0.7138

JOB |

Energies

Energy Value Units
SCF Done: -749.063092953 Eh
Zero-point correction 0.301791 Eh
Thermal correction to Energy 0.317235 Eh
Thermal correction to Enthalpy 0.318180 Eh
Thermal correction to Gibbs Free Energy 0.259876 Eh
Sum of electronic and zero-point Energies -748.761302 Eh
Sum of electronic and thermal Energies -748.745858 Eh
Sum of electronic and thermal Enthalpies -748.744913 Eh
Sum of electronic and thermal Free Energies -748.803217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0776 -0.0902 0.5509 1.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8003 -100.3407 -104.7301 1.3447 1.2910 0.6162

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