GENERAL INFO

Title: 000254203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157580
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: -709.600730130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5256 -0.8325 1.3560 1.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7087 -92.7200 -99.3759 -5.7509 1.6441 -5.3385

JOB |

Energies

Energy Value Units
SCF Done: -709.600667062 Eh
Zero-point correction 0.261442 Eh
Thermal correction to Energy 0.275380 Eh
Thermal correction to Enthalpy 0.276325 Eh
Thermal correction to Gibbs Free Energy 0.218641 Eh
Sum of electronic and zero-point Energies -709.339225 Eh
Sum of electronic and thermal Energies -709.325287 Eh
Sum of electronic and thermal Enthalpies -709.324342 Eh
Sum of electronic and thermal Free Energies -709.382026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5216 0.6643 1.4476 1.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7381 -94.0602 -98.0733 -5.5591 -2.2441 5.8760

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