GENERAL INFO

Title: 000075986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47591
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: -440.980588068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4194 -0.1104 -3.4580 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0597 -49.1457 -60.5362 -1.8195 5.1408 1.8012

JOB |

Energies

Energy Value Units
SCF Done: -440.980587325 Eh
Zero-point correction 0.190810 Eh
Thermal correction to Energy 0.199913 Eh
Thermal correction to Enthalpy 0.200857 Eh
Thermal correction to Gibbs Free Energy 0.157583 Eh
Sum of electronic and zero-point Energies -440.789778 Eh
Sum of electronic and thermal Energies -440.780674 Eh
Sum of electronic and thermal Enthalpies -440.779730 Eh
Sum of electronic and thermal Free Energies -440.823005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4895 -0.2906 -3.4178 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8595 -49.0548 -60.9488 -1.7121 5.0446 1.4773

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