GENERAL INFO

Title: 000096524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2
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: -441.090037755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1696 1.1705 -1.6912 2.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4055 -56.3430 -56.9381 5.5430 -0.2342 2.9010

JOB |

Energies

Energy Value Units
SCF Done: -441.089967032 Eh
Zero-point correction 0.188499 Eh
Thermal correction to Energy 0.199104 Eh
Thermal correction to Enthalpy 0.200048 Eh
Thermal correction to Gibbs Free Energy 0.151522 Eh
Sum of electronic and zero-point Energies -440.901468 Eh
Sum of electronic and thermal Energies -440.890863 Eh
Sum of electronic and thermal Enthalpies -440.889919 Eh
Sum of electronic and thermal Free Energies -440.938445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1822 -1.2691 -1.6091 2.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5566 -56.7199 -56.5380 5.6830 -0.0682 -2.9597

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