GENERAL INFO

Title: 000098177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -402.982227720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2361 0.8383 0.2515 0.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2312 -48.4190 -45.0668 2.8243 8.7532 1.1533

JOB |

Energies

Energy Value Units
SCF Done: -402.982228334 Eh
Zero-point correction 0.182099 Eh
Thermal correction to Energy 0.192809 Eh
Thermal correction to Enthalpy 0.193753 Eh
Thermal correction to Gibbs Free Energy 0.145455 Eh
Sum of electronic and zero-point Energies -402.800129 Eh
Sum of electronic and thermal Energies -402.789419 Eh
Sum of electronic and thermal Enthalpies -402.788475 Eh
Sum of electronic and thermal Free Energies -402.836773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2188 -0.8604 0.1831 0.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9091 -48.3400 -45.4741 3.9490 -8.7841 -1.2162

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