GENERAL INFO

Title: 000267111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165386
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: -708.686126105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2086 4.2235 -0.4085 4.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5049 -88.2293 -93.4765 -0.8900 0.5637 0.2682

JOB |

Energies

Energy Value Units
SCF Done: -708.686102073 Eh
Zero-point correction 0.251102 Eh
Thermal correction to Energy 0.266903 Eh
Thermal correction to Enthalpy 0.267847 Eh
Thermal correction to Gibbs Free Energy 0.207508 Eh
Sum of electronic and zero-point Energies -708.435000 Eh
Sum of electronic and thermal Energies -708.419199 Eh
Sum of electronic and thermal Enthalpies -708.418255 Eh
Sum of electronic and thermal Free Energies -708.478594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4960 4.1432 -0.2457 4.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0346 -88.7425 -93.4841 -1.1383 0.2091 0.3394

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