GENERAL INFO

Title: 000007767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -402.965956482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 1.1721 -0.1628 1.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3023 -49.7940 -48.8716 9.5636 -9.1832 -1.7831

JOB |

Energies

Energy Value Units
SCF Done: -402.965935754 Eh
Zero-point correction 0.181779 Eh
Thermal correction to Energy 0.192567 Eh
Thermal correction to Enthalpy 0.193512 Eh
Thermal correction to Gibbs Free Energy 0.144936 Eh
Sum of electronic and zero-point Energies -402.784156 Eh
Sum of electronic and thermal Energies -402.773368 Eh
Sum of electronic and thermal Enthalpies -402.772424 Eh
Sum of electronic and thermal Free Energies -402.821000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0447 1.1823 0.0437 1.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7262 -49.1167 -50.0470 -10.4572 -8.3942 1.3664

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