GENERAL INFO

Title: 000228520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142282
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: -632.479585182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7144 5.0602 0.4014 5.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4621 -78.1488 -85.3500 12.1138 1.0126 0.0302

JOB |

Energies

Energy Value Units
SCF Done: -632.479620765 Eh
Zero-point correction 0.236242 Eh
Thermal correction to Energy 0.251150 Eh
Thermal correction to Enthalpy 0.252094 Eh
Thermal correction to Gibbs Free Energy 0.195515 Eh
Sum of electronic and zero-point Energies -632.243379 Eh
Sum of electronic and thermal Energies -632.228471 Eh
Sum of electronic and thermal Enthalpies -632.227526 Eh
Sum of electronic and thermal Free Energies -632.284106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4374 -5.2149 0.0039 5.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6408 -79.3818 -85.3168 13.3291 0.0044 0.0020

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