GENERAL INFO

Title: 000249853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O2
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: -839.984729841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3437 -1.5611 0.2934 1.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1853 -94.1219 -116.3159 -9.7248 4.4023 0.0611

JOB |

Energies

Energy Value Units
SCF Done: -839.984729004 Eh
Zero-point correction 0.277448 Eh
Thermal correction to Energy 0.295531 Eh
Thermal correction to Enthalpy 0.296476 Eh
Thermal correction to Gibbs Free Energy 0.229931 Eh
Sum of electronic and zero-point Energies -839.707281 Eh
Sum of electronic and thermal Energies -839.689198 Eh
Sum of electronic and thermal Enthalpies -839.688253 Eh
Sum of electronic and thermal Free Energies -839.754798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3031 -1.5843 -0.1986 1.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7676 -94.7016 -116.1843 10.2462 3.9160 -1.4112

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