GENERAL INFO

Title: 000170332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -598.193537062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8905 -0.6513 1.1353 11.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.6111 -73.9043 -80.1816 -4.1835 -3.1828 0.4553

JOB |

Energies

Energy Value Units
SCF Done: -598.193552092 Eh
Zero-point correction 0.299780 Eh
Thermal correction to Energy 0.315241 Eh
Thermal correction to Enthalpy 0.316185 Eh
Thermal correction to Gibbs Free Energy 0.256388 Eh
Sum of electronic and zero-point Energies -597.893772 Eh
Sum of electronic and thermal Energies -597.878311 Eh
Sum of electronic and thermal Enthalpies -597.877367 Eh
Sum of electronic and thermal Free Energies -597.937164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1274 -0.6538 1.3443 11.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.0992 -73.8882 -80.2564 -4.3358 -1.9688 0.5531

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