GENERAL INFO

Title: 000039459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26305
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: -707.215886182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4562 -1.8930 -0.1110 1.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5554 -89.4614 -96.5164 -9.6569 -2.4549 0.9994

JOB |

Energies

Energy Value Units
SCF Done: -707.215817765 Eh
Zero-point correction 0.296709 Eh
Thermal correction to Energy 0.313817 Eh
Thermal correction to Enthalpy 0.314761 Eh
Thermal correction to Gibbs Free Energy 0.251386 Eh
Sum of electronic and zero-point Energies -706.919109 Eh
Sum of electronic and thermal Energies -706.902001 Eh
Sum of electronic and thermal Enthalpies -706.901057 Eh
Sum of electronic and thermal Free Energies -706.964432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8030 1.6524 -0.6540 1.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0173 -86.8143 -96.5646 -6.5992 4.2133 -2.7366

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