GENERAL INFO

Title: 000210186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -727.471579983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0806 -0.0591 1.4421 12.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3173 -76.0577 -88.5501 11.2485 5.8720 2.7334

JOB |

Energies

Energy Value Units
SCF Done: -727.471512416 Eh
Zero-point correction 0.299532 Eh
Thermal correction to Energy 0.315893 Eh
Thermal correction to Enthalpy 0.316837 Eh
Thermal correction to Gibbs Free Energy 0.255732 Eh
Sum of electronic and zero-point Energies -727.171980 Eh
Sum of electronic and thermal Energies -727.155619 Eh
Sum of electronic and thermal Enthalpies -727.154675 Eh
Sum of electronic and thermal Free Energies -727.215780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3426 0.6462 1.7324 10.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4476 -77.6444 -88.6704 6.3740 -1.2407 1.7643

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