GENERAL INFO

Title: 000181068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -442.020299287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6160 0.7323 1.7456 5.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3199 -59.6445 -60.0383 -0.8900 -3.0953 1.6395

JOB |

Energies

Energy Value Units
SCF Done: -442.020270016 Eh
Zero-point correction 0.196962 Eh
Thermal correction to Energy 0.207149 Eh
Thermal correction to Enthalpy 0.208093 Eh
Thermal correction to Gibbs Free Energy 0.161526 Eh
Sum of electronic and zero-point Energies -441.823308 Eh
Sum of electronic and thermal Energies -441.813121 Eh
Sum of electronic and thermal Enthalpies -441.812177 Eh
Sum of electronic and thermal Free Energies -441.858744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5638 1.1240 1.7047 5.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5182 -59.9056 -60.0609 -2.3386 -3.3508 1.3517

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