GENERAL INFO

Title: 000290960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182264
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: -632.509413207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5776 -0.7661 0.2914 3.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9192 -87.7166 -78.9591 5.0458 0.6927 -2.3638

JOB |

Energies

Energy Value Units
SCF Done: -632.509397035 Eh
Zero-point correction 0.238925 Eh
Thermal correction to Energy 0.253213 Eh
Thermal correction to Enthalpy 0.254157 Eh
Thermal correction to Gibbs Free Energy 0.197930 Eh
Sum of electronic and zero-point Energies -632.270472 Eh
Sum of electronic and thermal Energies -632.256184 Eh
Sum of electronic and thermal Enthalpies -632.255240 Eh
Sum of electronic and thermal Free Energies -632.311467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5977 0.6266 0.3677 3.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8793 -87.2725 -79.0472 4.9967 -0.2717 2.2425

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