GENERAL INFO

Title: 000013376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 1
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: -326.685350728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0853 3.1065 2.2332 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8289 -44.0890 -43.5541 6.8781 7.0384 0.2529

JOB |

Energies

Energy Value Units
SCF Done: -326.685346182 Eh
Zero-point correction 0.156634 Eh
Thermal correction to Energy 0.165432 Eh
Thermal correction to Enthalpy 0.166376 Eh
Thermal correction to Gibbs Free Energy 0.121664 Eh
Sum of electronic and zero-point Energies -326.528712 Eh
Sum of electronic and thermal Energies -326.519914 Eh
Sum of electronic and thermal Enthalpies -326.518970 Eh
Sum of electronic and thermal Free Energies -326.563683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0509 -3.7954 -0.6128 4.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0486 -44.3059 -43.5048 -9.5519 -3.1808 0.8619

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