GENERAL INFO

Title: 000098112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62170
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: -724.703174502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3370 0.7480 -1.3205 1.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1259 -78.1966 -96.6686 -8.4633 -5.3599 -1.8247

JOB |

Energies

Energy Value Units
SCF Done: -724.703188291 Eh
Zero-point correction 0.240352 Eh
Thermal correction to Energy 0.255729 Eh
Thermal correction to Enthalpy 0.256673 Eh
Thermal correction to Gibbs Free Energy 0.196263 Eh
Sum of electronic and zero-point Energies -724.462836 Eh
Sum of electronic and thermal Energies -724.447460 Eh
Sum of electronic and thermal Enthalpies -724.446515 Eh
Sum of electronic and thermal Free Energies -724.506925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2767 0.6675 1.3764 1.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4457 -79.4330 -97.1301 9.0601 -4.0337 3.5136

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