GENERAL INFO

Title: 000287152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O
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: -764.897853501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5631 4.7097 -0.9599 5.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5249 -109.8654 -103.9853 8.2985 4.7569 -0.6304

JOB |

Energies

Energy Value Units
SCF Done: -764.897854141 Eh
Zero-point correction 0.279714 Eh
Thermal correction to Energy 0.293789 Eh
Thermal correction to Enthalpy 0.294733 Eh
Thermal correction to Gibbs Free Energy 0.238442 Eh
Sum of electronic and zero-point Energies -764.618140 Eh
Sum of electronic and thermal Energies -764.604065 Eh
Sum of electronic and thermal Enthalpies -764.603121 Eh
Sum of electronic and thermal Free Energies -764.659412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5522 -4.7217 -0.9413 5.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0065 -109.9442 -103.9865 8.6300 -4.7288 0.6775

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