GENERAL INFO

Title: 000054459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34775
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: -685.407580926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3863 2.5933 -0.8605 3.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1876 -87.4574 -89.1242 5.3888 -1.1974 -0.8897

JOB |

Energies

Energy Value Units
SCF Done: -685.407610408 Eh
Zero-point correction 0.214571 Eh
Thermal correction to Energy 0.226949 Eh
Thermal correction to Enthalpy 0.227893 Eh
Thermal correction to Gibbs Free Energy 0.175074 Eh
Sum of electronic and zero-point Energies -685.193039 Eh
Sum of electronic and thermal Energies -685.180662 Eh
Sum of electronic and thermal Enthalpies -685.179718 Eh
Sum of electronic and thermal Free Energies -685.232536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2965 -2.7539 0.3500 3.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8928 -86.4245 -89.4944 5.4898 -1.1291 -0.2581

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