GENERAL INFO

Title: 000012302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6466
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: -362.492933664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1539 -0.0245 -1.6405 4.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9378 -45.9760 -40.9431 -0.0328 -2.7565 -0.0777

JOB |

Energies

Energy Value Units
SCF Done: -362.492940010 Eh
Zero-point correction 0.132110 Eh
Thermal correction to Energy 0.139533 Eh
Thermal correction to Enthalpy 0.140477 Eh
Thermal correction to Gibbs Free Energy 0.099763 Eh
Sum of electronic and zero-point Energies -362.360830 Eh
Sum of electronic and thermal Energies -362.353407 Eh
Sum of electronic and thermal Enthalpies -362.352463 Eh
Sum of electronic and thermal Free Energies -362.393177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1324 -0.0573 1.6931 4.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5180 -45.9746 -41.0317 0.0662 -3.0360 -0.0905

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