GENERAL INFO

Title: 000037108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 2
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: -783.582150546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2750 -4.3033 -0.2068 6.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5895 -105.9317 -109.7662 1.2978 0.9199 0.1272

JOB |

Energies

Energy Value Units
SCF Done: -783.582156588 Eh
Zero-point correction 0.241908 Eh
Thermal correction to Energy 0.256420 Eh
Thermal correction to Enthalpy 0.257364 Eh
Thermal correction to Gibbs Free Energy 0.200498 Eh
Sum of electronic and zero-point Energies -783.340249 Eh
Sum of electronic and thermal Energies -783.325737 Eh
Sum of electronic and thermal Enthalpies -783.324792 Eh
Sum of electronic and thermal Free Energies -783.381659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3049 -4.2784 0.0127 6.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9994 -105.8900 -109.7822 2.3089 0.0774 -0.0571

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