GENERAL INFO

Title: 000268141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164631
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: -784.791930743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7070 -0.6533 0.4154 1.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7495 -115.3113 -105.1176 -3.4336 0.9603 0.0823

JOB |

Energies

Energy Value Units
SCF Done: -784.791943532 Eh
Zero-point correction 0.264666 Eh
Thermal correction to Energy 0.280057 Eh
Thermal correction to Enthalpy 0.281001 Eh
Thermal correction to Gibbs Free Energy 0.221478 Eh
Sum of electronic and zero-point Energies -784.527277 Eh
Sum of electronic and thermal Energies -784.511887 Eh
Sum of electronic and thermal Enthalpies -784.510943 Eh
Sum of electronic and thermal Free Energies -784.570465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7018 -0.5986 -0.5075 1.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2968 -115.2048 -105.2662 3.2829 1.6714 -1.2244

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