GENERAL INFO

Title: 000215645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O
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: -610.282622550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1269 2.8976 -1.6390 3.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9507 -94.1479 -72.7250 -7.4043 1.4536 -0.8607

JOB |

Energies

Energy Value Units
SCF Done: -610.282553769 Eh
Zero-point correction 0.208656 Eh
Thermal correction to Energy 0.220881 Eh
Thermal correction to Enthalpy 0.221825 Eh
Thermal correction to Gibbs Free Energy 0.169051 Eh
Sum of electronic and zero-point Energies -610.073898 Eh
Sum of electronic and thermal Energies -610.061673 Eh
Sum of electronic and thermal Enthalpies -610.060729 Eh
Sum of electronic and thermal Free Energies -610.113503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0847 3.1338 1.1983 3.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5400 -93.8418 -73.3778 7.2192 0.3361 3.8719

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