GENERAL INFO

Title: 000015628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -362.603859891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3439 1.9677 -1.3767 2.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0703 -42.9837 -43.5789 6.9203 -4.1388 0.3553

JOB |

Energies

Energy Value Units
SCF Done: -362.603859336 Eh
Zero-point correction 0.132571 Eh
Thermal correction to Energy 0.141060 Eh
Thermal correction to Enthalpy 0.142004 Eh
Thermal correction to Gibbs Free Energy 0.099654 Eh
Sum of electronic and zero-point Energies -362.471289 Eh
Sum of electronic and thermal Energies -362.462800 Eh
Sum of electronic and thermal Enthalpies -362.461855 Eh
Sum of electronic and thermal Free Energies -362.504206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1677 -1.9681 1.4082 2.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9378 -44.3090 -43.6766 -5.8454 4.5275 0.8589

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