GENERAL INFO

Title: 000042609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -400.609497240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9580 2.3733 0.3305 3.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5951 -50.6019 -49.9747 2.0190 0.2978 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -400.609508194 Eh
Zero-point correction 0.136423 Eh
Thermal correction to Energy 0.146083 Eh
Thermal correction to Enthalpy 0.147027 Eh
Thermal correction to Gibbs Free Energy 0.101538 Eh
Sum of electronic and zero-point Energies -400.473085 Eh
Sum of electronic and thermal Energies -400.463425 Eh
Sum of electronic and thermal Enthalpies -400.462481 Eh
Sum of electronic and thermal Free Energies -400.507971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8804 2.4576 -0.0016 3.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1104 -50.4282 -49.9857 -2.2157 0.0001 -0.0024

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