GENERAL INFO

Title: 000095319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61109
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: -724.714280847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7371 -3.1973 0.3589 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2365 -82.8097 -94.8695 6.0319 9.5695 -0.9327

JOB |

Energies

Energy Value Units
SCF Done: -724.714294949 Eh
Zero-point correction 0.240425 Eh
Thermal correction to Energy 0.255873 Eh
Thermal correction to Enthalpy 0.256817 Eh
Thermal correction to Gibbs Free Energy 0.196817 Eh
Sum of electronic and zero-point Energies -724.473870 Eh
Sum of electronic and thermal Energies -724.458422 Eh
Sum of electronic and thermal Enthalpies -724.457478 Eh
Sum of electronic and thermal Free Energies -724.517478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6541 3.2287 0.4585 3.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7544 -83.0842 -94.7371 6.1788 -9.3409 1.2876

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