GENERAL INFO

Title: 000099756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -651.895669052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9317 -1.8358 -0.6710 4.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2236 -87.2425 -97.5741 -15.5103 -7.0852 -4.7071

JOB |

Energies

Energy Value Units
SCF Done: -651.895679793 Eh
Zero-point correction 0.278876 Eh
Thermal correction to Energy 0.295267 Eh
Thermal correction to Enthalpy 0.296212 Eh
Thermal correction to Gibbs Free Energy 0.233423 Eh
Sum of electronic and zero-point Energies -651.616804 Eh
Sum of electronic and thermal Energies -651.600412 Eh
Sum of electronic and thermal Enthalpies -651.599468 Eh
Sum of electronic and thermal Free Energies -651.662257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9227 -1.9433 -0.3302 4.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6739 -88.7549 -95.9616 -15.8874 -6.0741 -5.4891

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