GENERAL INFO

Title: 000016184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10921
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: -650.719699520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7495 -0.4906 -0.0200 0.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3904 -66.4316 -93.2602 -7.8563 0.1411 4.3834

JOB |

Energies

Energy Value Units
SCF Done: -650.719704004 Eh
Zero-point correction 0.258683 Eh
Thermal correction to Energy 0.273574 Eh
Thermal correction to Enthalpy 0.274518 Eh
Thermal correction to Gibbs Free Energy 0.215867 Eh
Sum of electronic and zero-point Energies -650.461021 Eh
Sum of electronic and thermal Energies -650.446130 Eh
Sum of electronic and thermal Enthalpies -650.445186 Eh
Sum of electronic and thermal Free Energies -650.503837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7306 -0.5178 -0.0322 0.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9680 -67.2558 -92.9716 -8.9369 -0.2922 5.2027

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