GENERAL INFO

Title: 000125651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -781.122637009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3841 5.1531 0.8875 5.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3305 -95.4793 -103.5281 0.2015 -4.7144 -1.8239

JOB |

Energies

Energy Value Units
SCF Done: -781.122634942 Eh
Zero-point correction 0.276403 Eh
Thermal correction to Energy 0.294399 Eh
Thermal correction to Enthalpy 0.295343 Eh
Thermal correction to Gibbs Free Energy 0.227509 Eh
Sum of electronic and zero-point Energies -780.846232 Eh
Sum of electronic and thermal Energies -780.828236 Eh
Sum of electronic and thermal Enthalpies -780.827292 Eh
Sum of electronic and thermal Free Energies -780.895126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3532 5.1303 1.0525 5.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4322 -95.9171 -103.5957 0.4483 -4.9062 -1.9359

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