GENERAL INFO

Title: 000104620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87077
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: -442.032900487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6785 1.4384 -0.4945 1.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6261 -63.4565 -61.1321 1.7415 -1.6079 0.3763

JOB |

Energies

Energy Value Units
SCF Done: -442.032884573 Eh
Zero-point correction 0.194010 Eh
Thermal correction to Energy 0.204902 Eh
Thermal correction to Enthalpy 0.205846 Eh
Thermal correction to Gibbs Free Energy 0.156508 Eh
Sum of electronic and zero-point Energies -441.838875 Eh
Sum of electronic and thermal Energies -441.827982 Eh
Sum of electronic and thermal Enthalpies -441.827038 Eh
Sum of electronic and thermal Free Energies -441.876376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6448 1.5170 0.2377 1.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6332 -63.4365 -61.1126 -2.3735 -1.1700 -0.0030

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