GENERAL INFO

Title: 000110904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -686.579512853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1392 5.7798 2.2382 6.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6986 -87.9944 -90.9821 8.7481 -6.1978 0.9491

JOB |

Energies

Energy Value Units
SCF Done: -686.579521705 Eh
Zero-point correction 0.230236 Eh
Thermal correction to Energy 0.246463 Eh
Thermal correction to Enthalpy 0.247407 Eh
Thermal correction to Gibbs Free Energy 0.186242 Eh
Sum of electronic and zero-point Energies -686.349286 Eh
Sum of electronic and thermal Energies -686.333059 Eh
Sum of electronic and thermal Enthalpies -686.332115 Eh
Sum of electronic and thermal Free Energies -686.393280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6319 -5.8560 1.9334 6.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6446 -89.1221 -91.8356 6.3770 5.7547 -1.5982

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