GENERAL INFO

Title: 000145174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79522
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: -764.858441406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3686 1.5962 0.0146 2.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2197 -95.5216 -111.2220 10.7645 -0.5136 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -764.858440826 Eh
Zero-point correction 0.272215 Eh
Thermal correction to Energy 0.289668 Eh
Thermal correction to Enthalpy 0.290612 Eh
Thermal correction to Gibbs Free Energy 0.225084 Eh
Sum of electronic and zero-point Energies -764.586225 Eh
Sum of electronic and thermal Energies -764.568773 Eh
Sum of electronic and thermal Enthalpies -764.567828 Eh
Sum of electronic and thermal Free Energies -764.633357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3376 1.6223 0.0194 2.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7879 -95.1668 -111.2310 10.9972 0.0750 0.0373

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