GENERAL INFO

Title: 000236379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136440
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: -632.549231302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0654 1.2251 -1.3100 1.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7990 -82.7792 -80.4151 -3.5591 -1.5558 2.3870

JOB |

Energies

Energy Value Units
SCF Done: -632.549256103 Eh
Zero-point correction 0.240019 Eh
Thermal correction to Energy 0.254567 Eh
Thermal correction to Enthalpy 0.255511 Eh
Thermal correction to Gibbs Free Energy 0.195766 Eh
Sum of electronic and zero-point Energies -632.309237 Eh
Sum of electronic and thermal Energies -632.294689 Eh
Sum of electronic and thermal Enthalpies -632.293745 Eh
Sum of electronic and thermal Free Energies -632.353490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1452 -0.5761 -1.6933 1.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4314 -80.9220 -82.9510 -3.6146 -0.3227 -2.2720

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