GENERAL INFO

Title: 000006287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3766
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: -401.831140155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2484 -0.8508 -0.7151 1.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3700 -47.8361 -51.2114 0.9262 3.7300 -1.9176

JOB |

Energies

Energy Value Units
SCF Done: -401.831136445 Eh
Zero-point correction 0.160132 Eh
Thermal correction to Energy 0.169983 Eh
Thermal correction to Enthalpy 0.170927 Eh
Thermal correction to Gibbs Free Energy 0.125304 Eh
Sum of electronic and zero-point Energies -401.671004 Eh
Sum of electronic and thermal Energies -401.661153 Eh
Sum of electronic and thermal Enthalpies -401.660209 Eh
Sum of electronic and thermal Free Energies -401.705832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4581 -0.7493 -0.7250 1.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1881 -47.7169 -52.6489 0.2774 2.7601 -2.2075

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