GENERAL INFO

Title: 000046981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30692
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: -727.463125034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2891 -2.1001 -0.5927 6.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4009 -70.8672 -91.1023 11.4348 4.4210 1.4748

JOB |

Energies

Energy Value Units
SCF Done: -727.463078200 Eh
Zero-point correction 0.296528 Eh
Thermal correction to Energy 0.314462 Eh
Thermal correction to Enthalpy 0.315407 Eh
Thermal correction to Gibbs Free Energy 0.249354 Eh
Sum of electronic and zero-point Energies -727.166550 Eh
Sum of electronic and thermal Energies -727.148616 Eh
Sum of electronic and thermal Enthalpies -727.147672 Eh
Sum of electronic and thermal Free Energies -727.213724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9670 -2.3972 0.0333 6.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6356 -67.9283 -91.4224 16.2365 0.0774 -0.0320

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