GENERAL INFO

Title: 000089471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -401.754929017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1784 0.8256 0.0015 0.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4637 -45.3338 -48.9391 0.2780 0.0039 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -401.754928984 Eh
Zero-point correction 0.157730 Eh
Thermal correction to Energy 0.168152 Eh
Thermal correction to Enthalpy 0.169096 Eh
Thermal correction to Gibbs Free Energy 0.121827 Eh
Sum of electronic and zero-point Energies -401.597199 Eh
Sum of electronic and thermal Energies -401.586777 Eh
Sum of electronic and thermal Enthalpies -401.585833 Eh
Sum of electronic and thermal Free Energies -401.633102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1783 -0.8256 0.0022 0.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4693 -45.3509 -48.9391 0.2638 -0.0011 0.0009

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