GENERAL INFO

Title: 000225878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134287
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: -784.785777874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7832 -0.0363 -0.3831 1.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1644 -120.3853 -97.8720 0.9884 -2.0945 2.3269

JOB |

Energies

Energy Value Units
SCF Done: -784.785747757 Eh
Zero-point correction 0.264259 Eh
Thermal correction to Energy 0.279713 Eh
Thermal correction to Enthalpy 0.280657 Eh
Thermal correction to Gibbs Free Energy 0.220756 Eh
Sum of electronic and zero-point Energies -784.521489 Eh
Sum of electronic and thermal Energies -784.506035 Eh
Sum of electronic and thermal Enthalpies -784.505090 Eh
Sum of electronic and thermal Free Energies -784.564992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7752 -0.3329 0.2567 1.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2405 -112.2758 -106.0653 -0.4858 2.0451 -11.0409

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