GENERAL INFO

Title: 000069232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42496
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: -764.947456909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0274 -4.9371 0.0940 4.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2536 -94.8027 -113.9280 0.0409 0.2691 -0.3101

JOB |

Energies

Energy Value Units
SCF Done: -764.947462117 Eh
Zero-point correction 0.276142 Eh
Thermal correction to Energy 0.292725 Eh
Thermal correction to Enthalpy 0.293669 Eh
Thermal correction to Gibbs Free Energy 0.231054 Eh
Sum of electronic and zero-point Energies -764.671320 Eh
Sum of electronic and thermal Energies -764.654737 Eh
Sum of electronic and thermal Enthalpies -764.653793 Eh
Sum of electronic and thermal Free Energies -764.716408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.9381 0.0026 4.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2496 -95.2626 -113.9371 -0.0002 -0.0300 -0.0100

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