GENERAL INFO

Title: 000093785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64913
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: -724.604433776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1344 -6.6429 -0.5314 9.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6690 -101.2628 -89.7909 19.4279 1.9451 3.4434

JOB |

Energies

Energy Value Units
SCF Done: -724.604427591 Eh
Zero-point correction 0.241491 Eh
Thermal correction to Energy 0.255738 Eh
Thermal correction to Enthalpy 0.256683 Eh
Thermal correction to Gibbs Free Energy 0.197935 Eh
Sum of electronic and zero-point Energies -724.362937 Eh
Sum of electronic and thermal Energies -724.348689 Eh
Sum of electronic and thermal Enthalpies -724.347745 Eh
Sum of electronic and thermal Free Energies -724.406493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0940 5.6191 0.3712 9.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3458 -96.0759 -89.8322 -16.2001 -0.5253 4.1549

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