GENERAL INFO

Title: 000082322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52378
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: -401.848027378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1210 2.0150 -1.1703 2.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5215 -50.7183 -49.6496 5.0808 -2.5549 0.9307

JOB |

Energies

Energy Value Units
SCF Done: -401.848029346 Eh
Zero-point correction 0.160082 Eh
Thermal correction to Energy 0.170205 Eh
Thermal correction to Enthalpy 0.171149 Eh
Thermal correction to Gibbs Free Energy 0.124621 Eh
Sum of electronic and zero-point Energies -401.687948 Eh
Sum of electronic and thermal Energies -401.677824 Eh
Sum of electronic and thermal Enthalpies -401.676880 Eh
Sum of electronic and thermal Free Energies -401.723408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2002 -1.8964 1.3444 2.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1404 -50.9790 -50.0517 -4.1439 3.1994 1.3182

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