GENERAL INFO

Title: 000048854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 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: -707.175475516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4932 -0.3856 -0.4431 0.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2291 -79.6209 -101.0688 -9.7262 2.8453 1.5595

JOB |

Energies

Energy Value Units
SCF Done: -707.175474492 Eh
Zero-point correction 0.294770 Eh
Thermal correction to Energy 0.312366 Eh
Thermal correction to Enthalpy 0.313310 Eh
Thermal correction to Gibbs Free Energy 0.247752 Eh
Sum of electronic and zero-point Energies -706.880704 Eh
Sum of electronic and thermal Energies -706.863109 Eh
Sum of electronic and thermal Enthalpies -706.862165 Eh
Sum of electronic and thermal Free Energies -706.927723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4970 0.4132 -0.4127 0.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7363 -79.7201 -101.3053 -9.5734 -3.0915 -0.7105

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