GENERAL INFO

Title: 000243596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O
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: -611.440259826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2894 2.1674 -1.4777 2.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6383 -78.0949 -83.5646 6.9133 -8.2721 0.1916

JOB |

Energies

Energy Value Units
SCF Done: -611.440243252 Eh
Zero-point correction 0.229401 Eh
Thermal correction to Energy 0.243091 Eh
Thermal correction to Enthalpy 0.244035 Eh
Thermal correction to Gibbs Free Energy 0.187290 Eh
Sum of electronic and zero-point Energies -611.210842 Eh
Sum of electronic and thermal Energies -611.197153 Eh
Sum of electronic and thermal Enthalpies -611.196209 Eh
Sum of electronic and thermal Free Energies -611.252953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1264 2.1053 -1.5860 2.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0015 -75.7895 -83.1786 4.1985 -8.0033 -1.8522

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