GENERAL INFO

Title: 000252440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154275
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: -632.533707967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1439 4.0355 -2.2417 5.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8776 -91.4611 -83.8262 7.2819 -6.7986 2.9218

JOB |

Energies

Energy Value Units
SCF Done: -632.533735321 Eh
Zero-point correction 0.240780 Eh
Thermal correction to Energy 0.253226 Eh
Thermal correction to Enthalpy 0.254170 Eh
Thermal correction to Gibbs Free Energy 0.202401 Eh
Sum of electronic and zero-point Energies -632.292956 Eh
Sum of electronic and thermal Energies -632.280510 Eh
Sum of electronic and thermal Enthalpies -632.279565 Eh
Sum of electronic and thermal Free Energies -632.331335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8832 -4.1876 2.1962 5.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8479 -92.8398 -84.1605 -6.8384 6.2552 3.4430

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