GENERAL INFO

Title: 000285464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2
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: -708.633787700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6386 0.8651 -2.6577 2.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5812 -95.2496 -93.3039 1.4400 -6.4818 4.7640

JOB |

Energies

Energy Value Units
SCF Done: -708.633779824 Eh
Zero-point correction 0.248134 Eh
Thermal correction to Energy 0.264750 Eh
Thermal correction to Enthalpy 0.265694 Eh
Thermal correction to Gibbs Free Energy 0.202254 Eh
Sum of electronic and zero-point Energies -708.385646 Eh
Sum of electronic and thermal Energies -708.369030 Eh
Sum of electronic and thermal Enthalpies -708.368086 Eh
Sum of electronic and thermal Free Energies -708.431525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5333 -2.7176 -0.7420 2.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9673 -94.5533 -94.6635 -5.6213 -0.4983 -4.7841

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