GENERAL INFO

Title: 000152836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -708.632601570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7895 1.4886 -0.8377 1.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2399 -94.2307 -95.7186 -3.6215 -7.7177 2.2590

JOB |

Energies

Energy Value Units
SCF Done: -708.632613043 Eh
Zero-point correction 0.250667 Eh
Thermal correction to Energy 0.266338 Eh
Thermal correction to Enthalpy 0.267282 Eh
Thermal correction to Gibbs Free Energy 0.207494 Eh
Sum of electronic and zero-point Energies -708.381946 Eh
Sum of electronic and thermal Energies -708.366275 Eh
Sum of electronic and thermal Enthalpies -708.365331 Eh
Sum of electronic and thermal Free Energies -708.425119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7020 1.3648 -1.0896 1.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5960 -93.9327 -96.6472 -3.4437 -6.6436 1.2159

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