GENERAL INFO

Title: 000253798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.649442666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6521 4.1361 0.7184 4.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7369 -96.1773 -106.1009 -0.9952 -1.6360 -0.7760

JOB |

Energies

Energy Value Units
SCF Done: -709.649448861 Eh
Zero-point correction 0.260437 Eh
Thermal correction to Energy 0.275445 Eh
Thermal correction to Enthalpy 0.276389 Eh
Thermal correction to Gibbs Free Energy 0.217029 Eh
Sum of electronic and zero-point Energies -709.389012 Eh
Sum of electronic and thermal Energies -709.374004 Eh
Sum of electronic and thermal Enthalpies -709.373060 Eh
Sum of electronic and thermal Free Energies -709.432419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7318 4.1210 -0.7284 4.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6203 -96.7514 -106.1233 0.8779 -1.5274 0.8230

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