GENERAL INFO

Title: 000027386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18605
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: -781.130995882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7729 1.1398 -1.0817 1.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9376 -98.9093 -104.4650 8.7730 7.9499 -4.2078

JOB |

Energies

Energy Value Units
SCF Done: -781.130961913 Eh
Zero-point correction 0.281193 Eh
Thermal correction to Energy 0.297064 Eh
Thermal correction to Enthalpy 0.298009 Eh
Thermal correction to Gibbs Free Energy 0.235638 Eh
Sum of electronic and zero-point Energies -780.849769 Eh
Sum of electronic and thermal Energies -780.833898 Eh
Sum of electronic and thermal Enthalpies -780.832953 Eh
Sum of electronic and thermal Free Energies -780.895324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8308 -0.2717 -1.5176 1.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6189 -103.6572 -96.3203 10.7114 -1.6885 -2.1755

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