GENERAL INFO

Title: 000118120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -650.751725880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3465 4.3742 0.6361 4.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9034 -90.5087 -88.6833 -0.6583 1.9251 -3.0841

JOB |

Energies

Energy Value Units
SCF Done: -650.751600991 Eh
Zero-point correction 0.261664 Eh
Thermal correction to Energy 0.275108 Eh
Thermal correction to Enthalpy 0.276052 Eh
Thermal correction to Gibbs Free Energy 0.219600 Eh
Sum of electronic and zero-point Energies -650.489937 Eh
Sum of electronic and thermal Energies -650.476493 Eh
Sum of electronic and thermal Enthalpies -650.475549 Eh
Sum of electronic and thermal Free Energies -650.532001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3135 -4.2437 1.2455 4.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9961 -89.8009 -89.6952 -0.3077 -1.9521 3.4164

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