GENERAL INFO

Title: 000103337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -784.762959030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5668 -0.1905 3.9213 4.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8489 -100.2829 -106.9804 -3.2924 -13.0208 -6.5157

JOB |

Energies

Energy Value Units
SCF Done: -784.762884653 Eh
Zero-point correction 0.262454 Eh
Thermal correction to Energy 0.279099 Eh
Thermal correction to Enthalpy 0.280044 Eh
Thermal correction to Gibbs Free Energy 0.215998 Eh
Sum of electronic and zero-point Energies -784.500431 Eh
Sum of electronic and thermal Energies -784.483785 Eh
Sum of electronic and thermal Enthalpies -784.482841 Eh
Sum of electronic and thermal Free Energies -784.546887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9625 0.2181 3.7378 4.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1856 -99.9926 -109.2435 -5.3650 -11.0406 -5.3553

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