GENERAL INFO

Title: 000056728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 1
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: -611.446188814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0253 -2.6909 0.2442 2.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3118 -73.1051 -87.0358 -2.2849 -2.9737 2.5315

JOB |

Energies

Energy Value Units
SCF Done: -611.446169170 Eh
Zero-point correction 0.230765 Eh
Thermal correction to Energy 0.243954 Eh
Thermal correction to Enthalpy 0.244898 Eh
Thermal correction to Gibbs Free Energy 0.190234 Eh
Sum of electronic and zero-point Energies -611.215404 Eh
Sum of electronic and thermal Energies -611.202216 Eh
Sum of electronic and thermal Enthalpies -611.201271 Eh
Sum of electronic and thermal Free Energies -611.255935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2016 2.6281 -0.0068 2.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4303 -74.0680 -86.5474 2.7189 3.2100 3.5323

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