GENERAL INFO

Title: 000280225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.519270294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3116 -3.1684 0.3417 3.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7439 -80.7561 -87.7087 -9.9479 -4.2223 1.0828

JOB |

Energies

Energy Value Units
SCF Done: -632.519301844 Eh
Zero-point correction 0.240589 Eh
Thermal correction to Energy 0.254016 Eh
Thermal correction to Enthalpy 0.254960 Eh
Thermal correction to Gibbs Free Energy 0.201264 Eh
Sum of electronic and zero-point Energies -632.278712 Eh
Sum of electronic and thermal Energies -632.265286 Eh
Sum of electronic and thermal Enthalpies -632.264342 Eh
Sum of electronic and thermal Free Energies -632.318038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3155 -3.1172 0.6599 3.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3481 -80.2699 -87.9115 -10.2657 -2.4933 -0.4163

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