GENERAL INFO

Title: 000111654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -600.194822421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6686 -4.5184 0.6147 4.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9964 -93.3264 -87.7124 -26.7661 1.3786 -1.0347

JOB |

Energies

Energy Value Units
SCF Done: -600.194782513 Eh
Zero-point correction 0.327403 Eh
Thermal correction to Energy 0.344705 Eh
Thermal correction to Enthalpy 0.345649 Eh
Thermal correction to Gibbs Free Energy 0.279914 Eh
Sum of electronic and zero-point Energies -599.867379 Eh
Sum of electronic and thermal Energies -599.850077 Eh
Sum of electronic and thermal Enthalpies -599.849133 Eh
Sum of electronic and thermal Free Energies -599.914869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6170 -4.5001 0.8438 4.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0497 -94.5342 -87.6590 -27.7179 2.9621 -0.5745

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