GENERAL INFO

Title: 000004980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4040
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: -650.725194883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7320 -2.9751 -0.5340 3.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7055 -83.6173 -93.5318 -9.9208 -0.8079 0.3811

JOB |

Energies

Energy Value Units
SCF Done: -650.725183224 Eh
Zero-point correction 0.258152 Eh
Thermal correction to Energy 0.272811 Eh
Thermal correction to Enthalpy 0.273755 Eh
Thermal correction to Gibbs Free Energy 0.216335 Eh
Sum of electronic and zero-point Energies -650.467031 Eh
Sum of electronic and thermal Energies -650.452372 Eh
Sum of electronic and thermal Enthalpies -650.451428 Eh
Sum of electronic and thermal Free Energies -650.508849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5970 2.9858 0.6338 3.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0392 -84.3639 -93.5477 10.1942 1.2033 0.5196

Report data Creative Commons License
This HTML file Creative Commons License