GENERAL INFO

Title: 000075657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -403.961275313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2276 -0.3325 -0.0848 1.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0578 -56.6633 -54.6430 -1.2581 -1.4438 0.3329

JOB |

Energies

Energy Value Units
SCF Done: -403.961299636 Eh
Zero-point correction 0.192239 Eh
Thermal correction to Energy 0.201441 Eh
Thermal correction to Enthalpy 0.202385 Eh
Thermal correction to Gibbs Free Energy 0.158390 Eh
Sum of electronic and zero-point Energies -403.769061 Eh
Sum of electronic and thermal Energies -403.759859 Eh
Sum of electronic and thermal Enthalpies -403.758914 Eh
Sum of electronic and thermal Free Energies -403.802909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2298 -0.3151 0.1134 1.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0551 -56.6992 -54.5897 1.1721 -1.4395 -0.3320

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