GENERAL INFO

Title: 000269732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174247
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: -610.295348884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3175 2.4039 0.9141 2.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6828 -89.5577 -85.1153 15.1436 1.7282 -3.4309

JOB |

Energies

Energy Value Units
SCF Done: -610.295393995 Eh
Zero-point correction 0.208125 Eh
Thermal correction to Energy 0.220212 Eh
Thermal correction to Enthalpy 0.221156 Eh
Thermal correction to Gibbs Free Energy 0.169573 Eh
Sum of electronic and zero-point Energies -610.087269 Eh
Sum of electronic and thermal Energies -610.075182 Eh
Sum of electronic and thermal Enthalpies -610.074238 Eh
Sum of electronic and thermal Free Energies -610.125821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5226 2.2820 0.9086 2.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3566 -87.2952 -84.9496 15.7767 3.1823 -2.2737

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