GENERAL INFO

Title: 000066048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -365.905379515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1610 1.3975 1.6323 2.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1783 -47.2766 -51.9735 -5.3181 -1.9701 0.2385

JOB |

Energies

Energy Value Units
SCF Done: -365.905376604 Eh
Zero-point correction 0.186153 Eh
Thermal correction to Energy 0.194587 Eh
Thermal correction to Enthalpy 0.195531 Eh
Thermal correction to Gibbs Free Energy 0.153880 Eh
Sum of electronic and zero-point Energies -365.719223 Eh
Sum of electronic and thermal Energies -365.710790 Eh
Sum of electronic and thermal Enthalpies -365.709846 Eh
Sum of electronic and thermal Free Energies -365.751497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1628 1.4123 1.6182 2.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1573 -47.3562 -52.0521 -5.3663 -1.9926 0.1767

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