GENERAL INFO

Title: 000058700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 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: -649.528475515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1740 -0.9267 0.0837 0.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0074 -85.2408 -89.1863 6.6509 -1.7267 1.0538

JOB |

Energies

Energy Value Units
SCF Done: -649.528468553 Eh
Zero-point correction 0.238932 Eh
Thermal correction to Energy 0.251654 Eh
Thermal correction to Enthalpy 0.252598 Eh
Thermal correction to Gibbs Free Energy 0.198225 Eh
Sum of electronic and zero-point Energies -649.289537 Eh
Sum of electronic and thermal Energies -649.276814 Eh
Sum of electronic and thermal Enthalpies -649.275870 Eh
Sum of electronic and thermal Free Energies -649.330243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1596 -0.9289 -0.0878 0.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7573 -85.4499 -89.2122 -6.4172 -1.6600 -1.1015

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