GENERAL INFO

Title: 000138746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -762.760771146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.6280 -1.0766 1.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2126 -78.5066 -99.0566 -0.3305 -0.0383 8.8001

JOB |

Energies

Energy Value Units
SCF Done: -762.760769615 Eh
Zero-point correction 0.245552 Eh
Thermal correction to Energy 0.260889 Eh
Thermal correction to Enthalpy 0.261833 Eh
Thermal correction to Gibbs Free Energy 0.203556 Eh
Sum of electronic and zero-point Energies -762.515217 Eh
Sum of electronic and thermal Energies -762.499880 Eh
Sum of electronic and thermal Enthalpies -762.498936 Eh
Sum of electronic and thermal Free Energies -762.557214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 0.6608 -1.0570 1.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2100 -79.1322 -98.5501 -0.3715 -0.0729 9.4795

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