GENERAL INFO

Title: 000069367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42317
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: -362.493657954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5110 0.1789 -2.2429 4.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9602 -46.1347 -40.2947 -0.1592 2.4991 -0.0412

JOB |

Energies

Energy Value Units
SCF Done: -362.493662762 Eh
Zero-point correction 0.131812 Eh
Thermal correction to Energy 0.139951 Eh
Thermal correction to Enthalpy 0.140895 Eh
Thermal correction to Gibbs Free Energy 0.098769 Eh
Sum of electronic and zero-point Energies -362.361851 Eh
Sum of electronic and thermal Energies -362.353712 Eh
Sum of electronic and thermal Enthalpies -362.352768 Eh
Sum of electronic and thermal Free Energies -362.394894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4393 0.0177 2.3580 4.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9993 -46.1263 -40.4033 0.0412 -2.7365 -0.0632

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