GENERAL INFO

Title: 000137811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -481.289336362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2098 2.9086 1.5257 3.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0950 -67.8654 -68.1199 5.3191 6.1273 0.3125

JOB |

Energies

Energy Value Units
SCF Done: -481.289371490 Eh
Zero-point correction 0.226209 Eh
Thermal correction to Energy 0.237272 Eh
Thermal correction to Enthalpy 0.238216 Eh
Thermal correction to Gibbs Free Energy 0.189181 Eh
Sum of electronic and zero-point Energies -481.063162 Eh
Sum of electronic and thermal Energies -481.052100 Eh
Sum of electronic and thermal Enthalpies -481.051156 Eh
Sum of electronic and thermal Free Energies -481.100190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2089 -2.9055 -1.5331 3.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2867 -67.7364 -68.5270 -5.6976 -6.1515 0.1481

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