GENERAL INFO

Title: 000171417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -685.446598509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0252 2.1515 2.2911 5.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4374 -84.2938 -92.5095 -6.1974 1.3978 -4.6600

JOB |

Energies

Energy Value Units
SCF Done: -685.446597888 Eh
Zero-point correction 0.212258 Eh
Thermal correction to Energy 0.225920 Eh
Thermal correction to Enthalpy 0.226864 Eh
Thermal correction to Gibbs Free Energy 0.169129 Eh
Sum of electronic and zero-point Energies -685.234340 Eh
Sum of electronic and thermal Energies -685.220678 Eh
Sum of electronic and thermal Enthalpies -685.219734 Eh
Sum of electronic and thermal Free Energies -685.277468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0784 2.0237 -2.2901 5.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9737 -83.8736 -92.5159 6.7491 0.7718 4.6570

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