GENERAL INFO

Title: 000023346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16147
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: -686.672252594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7501 -3.4222 -5.4755 6.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2233 -80.6664 -90.0834 -2.0065 -9.1212 -10.4132

JOB |

Energies

Energy Value Units
SCF Done: -686.672278953 Eh
Zero-point correction 0.233220 Eh
Thermal correction to Energy 0.248856 Eh
Thermal correction to Enthalpy 0.249800 Eh
Thermal correction to Gibbs Free Energy 0.186972 Eh
Sum of electronic and zero-point Energies -686.439059 Eh
Sum of electronic and thermal Energies -686.423423 Eh
Sum of electronic and thermal Enthalpies -686.422479 Eh
Sum of electronic and thermal Free Energies -686.485307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1419 -2.4764 -5.8343 6.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7444 -78.2414 -93.1479 0.9850 -10.2141 -7.4242

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