GENERAL INFO

Title: 000278470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176962
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: -709.600053240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5906 -1.4407 0.3000 1.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9268 -103.6096 -90.5292 -3.1800 1.4124 2.8448

JOB |

Energies

Energy Value Units
SCF Done: -709.600032733 Eh
Zero-point correction 0.259537 Eh
Thermal correction to Energy 0.274747 Eh
Thermal correction to Enthalpy 0.275691 Eh
Thermal correction to Gibbs Free Energy 0.216229 Eh
Sum of electronic and zero-point Energies -709.340496 Eh
Sum of electronic and thermal Energies -709.325286 Eh
Sum of electronic and thermal Enthalpies -709.324342 Eh
Sum of electronic and thermal Free Energies -709.383803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5175 -0.3201 1.4643 1.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5557 -90.6286 -104.0442 1.3238 -2.5665 3.0088

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