GENERAL INFO

Title: 000083658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 1
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: -610.300449982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7777 -5.3059 0.9490 5.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1397 -75.2693 -87.7154 -14.1233 5.2350 1.2682

JOB |

Energies

Energy Value Units
SCF Done: -610.300434813 Eh
Zero-point correction 0.208345 Eh
Thermal correction to Energy 0.221256 Eh
Thermal correction to Enthalpy 0.222200 Eh
Thermal correction to Gibbs Free Energy 0.166288 Eh
Sum of electronic and zero-point Energies -610.092090 Eh
Sum of electronic and thermal Energies -610.079179 Eh
Sum of electronic and thermal Enthalpies -610.078235 Eh
Sum of electronic and thermal Free Energies -610.134146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6856 5.3865 0.5973 5.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9041 -76.1539 -87.7455 -13.5733 -3.5778 -2.8498

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