GENERAL INFO

Title: 000201328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 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: -725.879979793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6545 1.1623 2.1714 2.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3069 -92.0883 -103.4572 5.2104 -10.9483 -0.5186

JOB |

Energies

Energy Value Units
SCF Done: -725.879976643 Eh
Zero-point correction 0.265372 Eh
Thermal correction to Energy 0.279623 Eh
Thermal correction to Enthalpy 0.280567 Eh
Thermal correction to Gibbs Free Energy 0.222823 Eh
Sum of electronic and zero-point Energies -725.614605 Eh
Sum of electronic and thermal Energies -725.600354 Eh
Sum of electronic and thermal Enthalpies -725.599410 Eh
Sum of electronic and thermal Free Energies -725.657154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8248 -2.0596 -1.1101 2.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9656 -101.6987 -92.9474 -11.3963 4.7868 -0.1168

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