GENERAL INFO

Title: 000095438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -724.713943869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7778 2.2530 -1.9518 3.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5390 -84.9268 -96.1723 4.3316 -1.4528 -0.6096

JOB |

Energies

Energy Value Units
SCF Done: -724.713927379 Eh
Zero-point correction 0.240782 Eh
Thermal correction to Energy 0.255619 Eh
Thermal correction to Enthalpy 0.256563 Eh
Thermal correction to Gibbs Free Energy 0.198860 Eh
Sum of electronic and zero-point Energies -724.473145 Eh
Sum of electronic and thermal Energies -724.458308 Eh
Sum of electronic and thermal Enthalpies -724.457364 Eh
Sum of electronic and thermal Free Energies -724.515067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7485 2.2724 1.9407 3.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5257 -84.8426 -96.3491 -4.6248 -1.4939 0.4353

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