GENERAL INFO

Title: 000009475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6041
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: -441.082662818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0627 -0.6524 0.7645 1.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0948 -52.7986 -56.9753 1.6387 -4.8434 0.9630

JOB |

Energies

Energy Value Units
SCF Done: -441.082630605 Eh
Zero-point correction 0.188078 Eh
Thermal correction to Energy 0.199467 Eh
Thermal correction to Enthalpy 0.200411 Eh
Thermal correction to Gibbs Free Energy 0.149874 Eh
Sum of electronic and zero-point Energies -440.894552 Eh
Sum of electronic and thermal Energies -440.883164 Eh
Sum of electronic and thermal Enthalpies -440.882219 Eh
Sum of electronic and thermal Free Energies -440.932757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0761 -0.7230 -0.6968 1.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0289 -53.1665 -56.6691 -2.2563 -4.6748 -1.4530

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