GENERAL INFO

Title: 000095849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60585
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: -401.812614352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1519 -1.5149 0.8471 2.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3678 -52.5764 -49.9140 -2.1209 2.2205 -0.3123

JOB |

Energies

Energy Value Units
SCF Done: -401.812622578 Eh
Zero-point correction 0.159466 Eh
Thermal correction to Energy 0.169625 Eh
Thermal correction to Enthalpy 0.170569 Eh
Thermal correction to Gibbs Free Energy 0.123281 Eh
Sum of electronic and zero-point Energies -401.653157 Eh
Sum of electronic and thermal Energies -401.642998 Eh
Sum of electronic and thermal Enthalpies -401.642054 Eh
Sum of electronic and thermal Free Energies -401.689342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1253 -1.3958 1.0609 2.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2794 -52.8378 -50.0013 -1.6301 2.4801 0.2520

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