GENERAL INFO

Title: 000092004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -560.986310474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9152 -3.2722 2.0654 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5180 -92.4022 -84.7998 -3.5846 1.6028 5.8303

JOB |

Energies

Energy Value Units
SCF Done: -560.986274062 Eh
Zero-point correction 0.299927 Eh
Thermal correction to Energy 0.316774 Eh
Thermal correction to Enthalpy 0.317718 Eh
Thermal correction to Gibbs Free Energy 0.254294 Eh
Sum of electronic and zero-point Energies -560.686347 Eh
Sum of electronic and thermal Energies -560.669500 Eh
Sum of electronic and thermal Enthalpies -560.668556 Eh
Sum of electronic and thermal Free Energies -560.731980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0821 3.5346 1.8194 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5281 -94.8073 -83.8744 -0.3415 -0.1327 -5.4209

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