GENERAL INFO

Title: 000243175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O
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: -687.519322162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5987 -1.9040 1.5205 5.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7035 -87.6358 -97.0211 -0.6875 5.1641 -5.4069

JOB |

Energies

Energy Value Units
SCF Done: -687.519314234 Eh
Zero-point correction 0.240915 Eh
Thermal correction to Energy 0.255354 Eh
Thermal correction to Enthalpy 0.256298 Eh
Thermal correction to Gibbs Free Energy 0.197656 Eh
Sum of electronic and zero-point Energies -687.278399 Eh
Sum of electronic and thermal Energies -687.263961 Eh
Sum of electronic and thermal Enthalpies -687.263017 Eh
Sum of electronic and thermal Free Energies -687.321658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6838 -1.8162 -1.3607 5.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2935 -87.2429 -97.7132 0.2047 4.7152 4.6882

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