GENERAL INFO

Title: 000144492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -443.212534057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2003 -0.7572 -3.3863 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6008 -58.2186 -67.0478 -0.8523 -4.9357 -1.6505

JOB |

Energies

Energy Value Units
SCF Done: -443.212558723 Eh
Zero-point correction 0.219882 Eh
Thermal correction to Energy 0.230219 Eh
Thermal correction to Enthalpy 0.231163 Eh
Thermal correction to Gibbs Free Energy 0.184130 Eh
Sum of electronic and zero-point Energies -442.992676 Eh
Sum of electronic and thermal Energies -442.982340 Eh
Sum of electronic and thermal Enthalpies -442.981396 Eh
Sum of electronic and thermal Free Energies -443.028429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4585 2.6414 -3.1134 4.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0306 -62.9177 -65.9002 0.6668 -0.8961 6.2511

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