GENERAL INFO

Title: 000008016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5633
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: -249.338100523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1217 -1.3484 0.6512 1.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1679 -33.0050 -32.1147 -5.4155 -2.2719 -2.0528

JOB |

Energies

Energy Value Units
SCF Done: -249.338090664 Eh
Zero-point correction 0.122447 Eh
Thermal correction to Energy 0.129425 Eh
Thermal correction to Enthalpy 0.130369 Eh
Thermal correction to Gibbs Free Energy 0.092067 Eh
Sum of electronic and zero-point Energies -249.215644 Eh
Sum of electronic and thermal Energies -249.208666 Eh
Sum of electronic and thermal Enthalpies -249.207722 Eh
Sum of electronic and thermal Free Energies -249.246023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0845 1.4008 -0.5366 1.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8528 -32.9371 -32.5322 5.0248 2.6284 -2.1361

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