GENERAL INFO

Title: 000139767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74198
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: -724.730859064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4004 0.2292 -0.5997 0.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7685 -113.7327 -92.2803 -2.8483 -8.1924 -5.2155

JOB |

Energies

Energy Value Units
SCF Done: -724.730794240 Eh
Zero-point correction 0.242322 Eh
Thermal correction to Energy 0.256893 Eh
Thermal correction to Enthalpy 0.257837 Eh
Thermal correction to Gibbs Free Energy 0.197944 Eh
Sum of electronic and zero-point Energies -724.488472 Eh
Sum of electronic and thermal Energies -724.473902 Eh
Sum of electronic and thermal Enthalpies -724.472958 Eh
Sum of electronic and thermal Free Energies -724.532850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3658 -0.1801 0.6370 0.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8859 -114.4333 -92.5449 3.3882 7.1190 -3.5458

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