GENERAL INFO

Title: 000251333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.737609556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3804 -2.8874 1.3703 3.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8012 -98.0913 -110.8358 -3.1594 1.8330 -1.5080

JOB |

Energies

Energy Value Units
SCF Done: -784.737619923 Eh
Zero-point correction 0.262631 Eh
Thermal correction to Energy 0.278931 Eh
Thermal correction to Enthalpy 0.279875 Eh
Thermal correction to Gibbs Free Energy 0.217029 Eh
Sum of electronic and zero-point Energies -784.474989 Eh
Sum of electronic and thermal Energies -784.458689 Eh
Sum of electronic and thermal Enthalpies -784.457744 Eh
Sum of electronic and thermal Free Energies -784.520591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4257 3.0143 -0.9536 3.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9503 -98.2113 -110.9278 3.9897 -0.5724 0.4725

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