GENERAL INFO

Title: 000224969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130563
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: -784.772509757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5774 -0.9521 -0.8332 1.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9946 -96.3821 -103.2107 1.2110 0.6923 2.5629

JOB |

Energies

Energy Value Units
SCF Done: -784.772472182 Eh
Zero-point correction 0.263789 Eh
Thermal correction to Energy 0.280180 Eh
Thermal correction to Enthalpy 0.281124 Eh
Thermal correction to Gibbs Free Energy 0.217647 Eh
Sum of electronic and zero-point Energies -784.508683 Eh
Sum of electronic and thermal Energies -784.492292 Eh
Sum of electronic and thermal Enthalpies -784.491348 Eh
Sum of electronic and thermal Free Energies -784.554825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4930 -0.8302 -1.0011 1.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2672 -97.2398 -102.2557 0.6686 1.4604 3.2471

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