GENERAL INFO

Title: 000226281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146793
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: -687.623298426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6675 -0.5372 2.7408 3.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4493 -95.3121 -86.4197 3.8039 2.3811 0.2083

JOB |

Energies

Energy Value Units
SCF Done: -687.623347194 Eh
Zero-point correction 0.243217 Eh
Thermal correction to Energy 0.257402 Eh
Thermal correction to Enthalpy 0.258346 Eh
Thermal correction to Gibbs Free Energy 0.200947 Eh
Sum of electronic and zero-point Energies -687.380131 Eh
Sum of electronic and thermal Energies -687.365945 Eh
Sum of electronic and thermal Enthalpies -687.365001 Eh
Sum of electronic and thermal Free Energies -687.422400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5800 2.7274 0.9051 3.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1229 -86.8574 -95.4386 2.7482 -2.6575 2.2148

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