GENERAL INFO

Title: 000012709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10612
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: -401.833421144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3608 -2.5694 -0.0003 2.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9853 -53.5136 -48.7996 -2.8978 0.0001 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -401.833419849 Eh
Zero-point correction 0.159825 Eh
Thermal correction to Energy 0.170152 Eh
Thermal correction to Enthalpy 0.171096 Eh
Thermal correction to Gibbs Free Energy 0.123616 Eh
Sum of electronic and zero-point Energies -401.673595 Eh
Sum of electronic and thermal Energies -401.663268 Eh
Sum of electronic and thermal Enthalpies -401.662324 Eh
Sum of electronic and thermal Free Energies -401.709804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3676 2.5685 0.0002 2.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9622 -53.8049 -48.7996 -2.8637 -0.0003 -0.0002

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