GENERAL INFO

Title: 000155742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95854
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: -362.532151384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7571 2.4087 -2.1243 3.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2256 -48.3735 -40.0725 4.7720 -1.4444 -1.4321

JOB |

Energies

Energy Value Units
SCF Done: -362.532136177 Eh
Zero-point correction 0.130219 Eh
Thermal correction to Energy 0.139192 Eh
Thermal correction to Enthalpy 0.140136 Eh
Thermal correction to Gibbs Free Energy 0.096581 Eh
Sum of electronic and zero-point Energies -362.401917 Eh
Sum of electronic and thermal Energies -362.392945 Eh
Sum of electronic and thermal Enthalpies -362.392000 Eh
Sum of electronic and thermal Free Energies -362.435556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8275 2.9744 1.1024 3.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1901 -46.8746 -41.8865 -4.6787 -0.2132 3.8630

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