GENERAL INFO

Title: 000069396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42286
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: -401.744248831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3500 -0.7673 1.1573 4.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2088 -51.0119 -49.1704 2.1803 -2.0876 -2.3853

JOB |

Energies

Energy Value Units
SCF Done: -401.744255415 Eh
Zero-point correction 0.159581 Eh
Thermal correction to Energy 0.168337 Eh
Thermal correction to Enthalpy 0.169281 Eh
Thermal correction to Gibbs Free Energy 0.125401 Eh
Sum of electronic and zero-point Energies -401.584675 Eh
Sum of electronic and thermal Energies -401.575919 Eh
Sum of electronic and thermal Enthalpies -401.574974 Eh
Sum of electronic and thermal Free Energies -401.618854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3567 0.7123 -1.1674 4.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8861 -50.4595 -49.6575 -2.0231 2.1667 -2.5368

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