GENERAL INFO

Title: 000100785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -763.977200075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9745 -0.0931 -5.4925 5.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8005 -109.0618 -89.0115 0.1229 10.8371 0.2858

JOB |

Energies

Energy Value Units
SCF Done: -763.977171682 Eh
Zero-point correction 0.268547 Eh
Thermal correction to Energy 0.284255 Eh
Thermal correction to Enthalpy 0.285199 Eh
Thermal correction to Gibbs Free Energy 0.225050 Eh
Sum of electronic and zero-point Energies -763.708624 Eh
Sum of electronic and thermal Energies -763.692917 Eh
Sum of electronic and thermal Enthalpies -763.691973 Eh
Sum of electronic and thermal Free Energies -763.752121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1145 0.0819 5.4402 5.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1444 -109.0613 -88.5730 0.1562 10.4269 0.3204

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