GENERAL INFO

Title: 000125510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 1
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: -557.375792970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2564 -0.9107 0.0598 2.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3757 -70.5171 -82.9505 -0.5356 -3.3873 1.8040

JOB |

Energies

Energy Value Units
SCF Done: -557.375777727 Eh
Zero-point correction 0.238901 Eh
Thermal correction to Energy 0.250434 Eh
Thermal correction to Enthalpy 0.251378 Eh
Thermal correction to Gibbs Free Energy 0.200147 Eh
Sum of electronic and zero-point Energies -557.136877 Eh
Sum of electronic and thermal Energies -557.125344 Eh
Sum of electronic and thermal Enthalpies -557.124400 Eh
Sum of electronic and thermal Free Energies -557.175630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2159 -0.9900 -0.1868 2.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9961 -70.2515 -83.3086 0.8442 -2.8746 -0.9072

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