GENERAL INFO

Title: 000009086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -249.347555616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9588 -0.8501 -0.0006 1.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8339 -31.4991 -30.3406 -8.9512 -0.0376 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -249.347554527 Eh
Zero-point correction 0.123083 Eh
Thermal correction to Energy 0.130037 Eh
Thermal correction to Enthalpy 0.130981 Eh
Thermal correction to Gibbs Free Energy 0.092850 Eh
Sum of electronic and zero-point Energies -249.224471 Eh
Sum of electronic and thermal Energies -249.217518 Eh
Sum of electronic and thermal Enthalpies -249.216574 Eh
Sum of electronic and thermal Free Energies -249.254705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9947 0.8077 -0.0032 1.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1257 -32.2649 -30.3406 9.0421 -0.0066 -0.0003

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