GENERAL INFO

Title: 000217951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131013
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: -632.499421875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6126 1.2274 -2.6410 2.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5308 -82.4707 -82.7647 -1.1079 3.2180 0.8279

JOB |

Energies

Energy Value Units
SCF Done: -632.499395751 Eh
Zero-point correction 0.240556 Eh
Thermal correction to Energy 0.254111 Eh
Thermal correction to Enthalpy 0.255055 Eh
Thermal correction to Gibbs Free Energy 0.199520 Eh
Sum of electronic and zero-point Energies -632.258840 Eh
Sum of electronic and thermal Energies -632.245285 Eh
Sum of electronic and thermal Enthalpies -632.244341 Eh
Sum of electronic and thermal Free Energies -632.299876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3594 -2.6061 1.3909 2.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5571 -82.9156 -82.4276 -3.1174 -1.1205 1.3556

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