GENERAL INFO

Title: 000262164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168638
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: -784.727921226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8298 -1.3717 -0.8382 1.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6358 -109.0474 -98.3535 -6.2446 -19.3166 4.0475

JOB |

Energies

Energy Value Units
SCF Done: -784.727938660 Eh
Zero-point correction 0.261703 Eh
Thermal correction to Energy 0.278284 Eh
Thermal correction to Enthalpy 0.279228 Eh
Thermal correction to Gibbs Free Energy 0.216274 Eh
Sum of electronic and zero-point Energies -784.466236 Eh
Sum of electronic and thermal Energies -784.449655 Eh
Sum of electronic and thermal Enthalpies -784.448711 Eh
Sum of electronic and thermal Free Energies -784.511665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8465 1.2257 1.0266 1.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2090 -97.4624 -110.7396 -19.9492 0.5894 -0.3240

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