GENERAL INFO

Title: 000000247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5201
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: -401.781347584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6426 -0.6567 0.7921 11.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3090 -46.4419 -49.8687 0.5595 -0.9632 3.1416

JOB |

Energies

Energy Value Units
SCF Done: -401.781345492 Eh
Zero-point correction 0.160601 Eh
Thermal correction to Energy 0.169745 Eh
Thermal correction to Enthalpy 0.170690 Eh
Thermal correction to Gibbs Free Energy 0.127361 Eh
Sum of electronic and zero-point Energies -401.620744 Eh
Sum of electronic and thermal Energies -401.611600 Eh
Sum of electronic and thermal Enthalpies -401.610656 Eh
Sum of electronic and thermal Free Energies -401.653985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6037 -1.4016 0.0004 11.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8465 -51.6307 -44.5795 -0.8113 0.0035 -0.0003

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