GENERAL INFO

Title: 000051636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -749.081729187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0446 1.4794 0.1703 2.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7457 -107.8164 -102.2165 -9.6122 -1.2020 1.9755

JOB |

Energies

Energy Value Units
SCF Done: -749.081727991 Eh
Zero-point correction 0.301896 Eh
Thermal correction to Energy 0.318853 Eh
Thermal correction to Enthalpy 0.319797 Eh
Thermal correction to Gibbs Free Energy 0.256396 Eh
Sum of electronic and zero-point Energies -748.779832 Eh
Sum of electronic and thermal Energies -748.762875 Eh
Sum of electronic and thermal Enthalpies -748.761931 Eh
Sum of electronic and thermal Free Energies -748.825332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0325 -1.4809 0.2723 2.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1616 -108.1245 -102.0820 -9.2274 1.3374 -1.5233

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