GENERAL INFO

Title: 000167505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103398
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: -764.931601773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5935 -3.1767 -0.8029 3.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4141 -98.7274 -111.7155 7.2168 5.4013 -3.2898

JOB |

Energies

Energy Value Units
SCF Done: -764.931577393 Eh
Zero-point correction 0.279055 Eh
Thermal correction to Energy 0.294313 Eh
Thermal correction to Enthalpy 0.295258 Eh
Thermal correction to Gibbs Free Energy 0.234066 Eh
Sum of electronic and zero-point Energies -764.652523 Eh
Sum of electronic and thermal Energies -764.637264 Eh
Sum of electronic and thermal Enthalpies -764.636320 Eh
Sum of electronic and thermal Free Energies -764.697511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5562 -3.1610 0.8876 3.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9056 -98.6301 -112.1696 -6.5326 5.0422 3.2729

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