GENERAL INFO

Title: 000291191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO2
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: -747.872861988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8867 0.0844 -1.1399 1.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7434 -98.7164 -101.4637 0.5733 -1.5966 -0.1238

JOB |

Energies

Energy Value Units
SCF Done: -747.872858190 Eh
Zero-point correction 0.283570 Eh
Thermal correction to Energy 0.297708 Eh
Thermal correction to Enthalpy 0.298652 Eh
Thermal correction to Gibbs Free Energy 0.242311 Eh
Sum of electronic and zero-point Energies -747.589289 Eh
Sum of electronic and thermal Energies -747.575150 Eh
Sum of electronic and thermal Enthalpies -747.574206 Eh
Sum of electronic and thermal Free Energies -747.630548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8977 -0.0727 1.1322 1.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8899 -98.7178 -101.4386 -0.5732 1.7589 -0.1531

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