GENERAL INFO

Title: 000292909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.737303752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7205 -0.3392 0.0224 10.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7098 -102.3647 -101.7073 3.2190 -0.0018 -0.0465

JOB |

Energies

Energy Value Units
SCF Done: -800.737301802 Eh
Zero-point correction 0.250900 Eh
Thermal correction to Energy 0.266510 Eh
Thermal correction to Enthalpy 0.267455 Eh
Thermal correction to Gibbs Free Energy 0.202835 Eh
Sum of electronic and zero-point Energies -800.486402 Eh
Sum of electronic and thermal Energies -800.470791 Eh
Sum of electronic and thermal Enthalpies -800.469847 Eh
Sum of electronic and thermal Free Energies -800.534466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7215 0.3053 -0.0226 10.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6945 -102.3876 -101.7121 3.2355 0.0362 0.0659

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