GENERAL INFO

Title: 000053739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -650.730543877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2308 0.6752 1.0832 1.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0689 -81.4393 -95.6249 -3.1504 -0.3301 0.7012

JOB |

Energies

Energy Value Units
SCF Done: -650.730485359 Eh
Zero-point correction 0.258413 Eh
Thermal correction to Energy 0.273369 Eh
Thermal correction to Enthalpy 0.274313 Eh
Thermal correction to Gibbs Free Energy 0.214719 Eh
Sum of electronic and zero-point Energies -650.472072 Eh
Sum of electronic and thermal Energies -650.457117 Eh
Sum of electronic and thermal Enthalpies -650.456172 Eh
Sum of electronic and thermal Free Energies -650.515766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3041 0.6327 1.0913 1.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5768 -82.0115 -95.6448 -2.7188 -0.1051 0.8459

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