GENERAL INFO

Title: 000059120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37915
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: -764.901932570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7509 0.5583 0.6450 1.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7849 -101.5922 -101.3145 0.3780 -0.8111 -3.8366

JOB |

Energies

Energy Value Units
SCF Done: -764.901947196 Eh
Zero-point correction 0.277388 Eh
Thermal correction to Energy 0.293194 Eh
Thermal correction to Enthalpy 0.294139 Eh
Thermal correction to Gibbs Free Energy 0.232465 Eh
Sum of electronic and zero-point Energies -764.624559 Eh
Sum of electronic and thermal Energies -764.608753 Eh
Sum of electronic and thermal Enthalpies -764.607809 Eh
Sum of electronic and thermal Free Energies -764.669482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7451 0.1794 0.8398 1.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9610 -98.3787 -104.6103 0.5975 -0.5662 -2.2504

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