GENERAL INFO

Title: 000242923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145675
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: -611.467896725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2981 3.3022 4.6125 5.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2702 -78.2538 -87.8230 7.3849 13.6694 -4.2133

JOB |

Energies

Energy Value Units
SCF Done: -611.467889929 Eh
Zero-point correction 0.227781 Eh
Thermal correction to Energy 0.242152 Eh
Thermal correction to Enthalpy 0.243097 Eh
Thermal correction to Gibbs Free Energy 0.184106 Eh
Sum of electronic and zero-point Energies -611.240108 Eh
Sum of electronic and thermal Energies -611.225738 Eh
Sum of electronic and thermal Enthalpies -611.224793 Eh
Sum of electronic and thermal Free Energies -611.283784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4819 -3.4106 -4.4763 5.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7901 -78.9733 -86.5855 -7.4796 -12.9332 -4.4168

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