GENERAL INFO

Title: 000012319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -248.176096347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6180 -3.4871 0.0000 4.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4572 -28.0743 -31.2715 4.2176 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -248.176084678 Eh
Zero-point correction 0.100760 Eh
Thermal correction to Energy 0.105904 Eh
Thermal correction to Enthalpy 0.106848 Eh
Thermal correction to Gibbs Free Energy 0.072695 Eh
Sum of electronic and zero-point Energies -248.075325 Eh
Sum of electronic and thermal Energies -248.070181 Eh
Sum of electronic and thermal Enthalpies -248.069237 Eh
Sum of electronic and thermal Free Energies -248.103389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9961 3.8767 0.0000 4.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9901 -29.6033 -31.2714 4.7563 0.0000 0.0000

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