GENERAL INFO

Title: 000288015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184473
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: -709.597085810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9727 -0.2906 -0.0023 1.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2753 -95.9177 -98.4594 -12.2127 -0.0214 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -709.597074128 Eh
Zero-point correction 0.256837 Eh
Thermal correction to Energy 0.272024 Eh
Thermal correction to Enthalpy 0.272968 Eh
Thermal correction to Gibbs Free Energy 0.212559 Eh
Sum of electronic and zero-point Energies -709.340237 Eh
Sum of electronic and thermal Energies -709.325051 Eh
Sum of electronic and thermal Enthalpies -709.324106 Eh
Sum of electronic and thermal Free Energies -709.384516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9774 -0.2564 0.0028 1.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0657 -96.3248 -98.4593 11.9073 -0.0489 0.0053

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