GENERAL INFO

Title: 000085875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 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: -672.964025643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7271 -0.1998 -1.0779 1.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5420 -71.4590 -93.3537 4.6796 6.0093 -4.9210

JOB |

Energies

Energy Value Units
SCF Done: -672.964018183 Eh
Zero-point correction 0.288561 Eh
Thermal correction to Energy 0.305742 Eh
Thermal correction to Enthalpy 0.306687 Eh
Thermal correction to Gibbs Free Energy 0.243996 Eh
Sum of electronic and zero-point Energies -672.675458 Eh
Sum of electronic and thermal Energies -672.658276 Eh
Sum of electronic and thermal Enthalpies -672.657332 Eh
Sum of electronic and thermal Free Energies -672.720023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7080 0.2176 -1.0874 1.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8847 -71.7276 -93.8733 5.5052 -5.9001 4.9194

Report data Creative Commons License
This HTML file Creative Commons License