GENERAL INFO

Title: 000280282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176707
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: -632.535744263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9894 -2.5783 1.3302 3.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0469 -85.6491 -85.8202 3.3144 -4.2361 5.3629

JOB |

Energies

Energy Value Units
SCF Done: -632.535755830 Eh
Zero-point correction 0.240222 Eh
Thermal correction to Energy 0.253765 Eh
Thermal correction to Enthalpy 0.254709 Eh
Thermal correction to Gibbs Free Energy 0.201133 Eh
Sum of electronic and zero-point Energies -632.295534 Eh
Sum of electronic and thermal Energies -632.281991 Eh
Sum of electronic and thermal Enthalpies -632.281047 Eh
Sum of electronic and thermal Free Energies -632.334623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0090 -2.5110 -1.4263 3.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6771 -85.3206 -86.2851 -3.1500 -4.1556 -5.3991

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