GENERAL INFO

Title: 000209727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.881755594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9398 3.5371 -0.8731 6.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5533 -75.0388 -87.4126 -13.2294 -2.5589 0.2973

JOB |

Energies

Energy Value Units
SCF Done: -649.881755157 Eh
Zero-point correction 0.247668 Eh
Thermal correction to Energy 0.261406 Eh
Thermal correction to Enthalpy 0.262350 Eh
Thermal correction to Gibbs Free Energy 0.205698 Eh
Sum of electronic and zero-point Energies -649.634087 Eh
Sum of electronic and thermal Energies -649.620349 Eh
Sum of electronic and thermal Enthalpies -649.619405 Eh
Sum of electronic and thermal Free Energies -649.676057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3840 -3.5136 -0.9673 6.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6251 -75.3383 -87.3499 -13.3030 2.9194 -0.3557

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