GENERAL INFO

Title: 000146969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -481.631675205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0458 -2.7406 -0.4390 9.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7671 -57.6808 -59.1306 8.3294 1.2049 -0.1665

JOB |

Energies

Energy Value Units
SCF Done: -481.631685199 Eh
Zero-point correction 0.237653 Eh
Thermal correction to Energy 0.249536 Eh
Thermal correction to Enthalpy 0.250480 Eh
Thermal correction to Gibbs Free Energy 0.200460 Eh
Sum of electronic and zero-point Energies -481.394032 Eh
Sum of electronic and thermal Energies -481.382149 Eh
Sum of electronic and thermal Enthalpies -481.381205 Eh
Sum of electronic and thermal Free Energies -481.431225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5813 2.7965 -0.0195 9.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5255 -57.6705 -59.0623 -8.6464 0.4898 0.1719

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