GENERAL INFO

Title: 000259399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160261
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: -839.995375636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7842 1.4546 -1.0928 4.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8708 -96.2264 -111.9653 11.2035 10.1267 -1.3902

JOB |

Energies

Energy Value Units
SCF Done: -839.995392027 Eh
Zero-point correction 0.278348 Eh
Thermal correction to Energy 0.296454 Eh
Thermal correction to Enthalpy 0.297398 Eh
Thermal correction to Gibbs Free Energy 0.231284 Eh
Sum of electronic and zero-point Energies -839.717044 Eh
Sum of electronic and thermal Energies -839.698938 Eh
Sum of electronic and thermal Enthalpies -839.697994 Eh
Sum of electronic and thermal Free Energies -839.764108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8275 -1.3095 -1.1247 4.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2397 -97.1357 -112.0193 12.5933 -7.7572 3.7933

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