GENERAL INFO

Title: 000282836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2
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: -709.856761430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8691 -1.5380 -1.0981 3.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5518 -89.9565 -99.1720 12.4533 4.3256 -2.1701

JOB |

Energies

Energy Value Units
SCF Done: -709.856796732 Eh
Zero-point correction 0.272427 Eh
Thermal correction to Energy 0.289190 Eh
Thermal correction to Enthalpy 0.290134 Eh
Thermal correction to Gibbs Free Energy 0.226824 Eh
Sum of electronic and zero-point Energies -709.584369 Eh
Sum of electronic and thermal Energies -709.567607 Eh
Sum of electronic and thermal Enthalpies -709.566663 Eh
Sum of electronic and thermal Free Energies -709.629973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8910 -1.7979 -0.4649 3.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2643 -91.9247 -96.9080 12.6124 0.2741 -4.5079

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