GENERAL INFO

Title: 000138409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72146
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: -685.475840057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4593 0.5770 0.6890 1.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5964 -106.9831 -87.8946 4.6173 -2.9553 10.3361

JOB |

Energies

Energy Value Units
SCF Done: -685.475749121 Eh
Zero-point correction 0.214752 Eh
Thermal correction to Energy 0.227830 Eh
Thermal correction to Enthalpy 0.228774 Eh
Thermal correction to Gibbs Free Energy 0.172661 Eh
Sum of electronic and zero-point Energies -685.260997 Eh
Sum of electronic and thermal Energies -685.247919 Eh
Sum of electronic and thermal Enthalpies -685.246975 Eh
Sum of electronic and thermal Free Energies -685.303088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4967 -0.4218 -0.7703 1.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1893 -110.6700 -84.3667 -4.0076 1.0489 5.6198

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