GENERAL INFO

Title: 000071671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 1
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: -764.886923463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2221 -0.2894 4.3823 4.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6112 -99.0712 -102.5403 4.2509 2.3021 4.9218

JOB |

Energies

Energy Value Units
SCF Done: -764.886915191 Eh
Zero-point correction 0.275854 Eh
Thermal correction to Energy 0.292179 Eh
Thermal correction to Enthalpy 0.293123 Eh
Thermal correction to Gibbs Free Energy 0.230018 Eh
Sum of electronic and zero-point Energies -764.611061 Eh
Sum of electronic and thermal Energies -764.594736 Eh
Sum of electronic and thermal Enthalpies -764.593792 Eh
Sum of electronic and thermal Free Energies -764.656897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2517 -0.2231 -4.3847 4.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1875 -98.4446 -103.7656 -4.3059 -1.7886 4.1734

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