GENERAL INFO

Title: 000149032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84368
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: -781.128471517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0661 0.1092 -1.2072 1.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1151 -101.3956 -109.8865 1.2761 14.6786 -0.4565

JOB |

Energies

Energy Value Units
SCF Done: -781.128431263 Eh
Zero-point correction 0.277600 Eh
Thermal correction to Energy 0.295042 Eh
Thermal correction to Enthalpy 0.295986 Eh
Thermal correction to Gibbs Free Energy 0.229202 Eh
Sum of electronic and zero-point Energies -780.850831 Eh
Sum of electronic and thermal Energies -780.833389 Eh
Sum of electronic and thermal Enthalpies -780.832445 Eh
Sum of electronic and thermal Free Energies -780.899230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8577 -1.2008 0.6540 1.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0355 -112.1611 -102.2379 -8.4589 3.7027 3.4689

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