GENERAL INFO

Title: 000255879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156109
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: -784.783378768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8421 -0.2599 1.8975 2.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8436 -94.5830 -106.9670 0.7944 6.3219 0.7349

JOB |

Energies

Energy Value Units
SCF Done: -784.783373650 Eh
Zero-point correction 0.264131 Eh
Thermal correction to Energy 0.279690 Eh
Thermal correction to Enthalpy 0.280634 Eh
Thermal correction to Gibbs Free Energy 0.219160 Eh
Sum of electronic and zero-point Energies -784.519243 Eh
Sum of electronic and thermal Energies -784.503684 Eh
Sum of electronic and thermal Enthalpies -784.502740 Eh
Sum of electronic and thermal Free Energies -784.564214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4542 0.5708 -1.9609 2.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0362 -94.2156 -107.9984 0.9721 2.0039 4.6072

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