GENERAL INFO

Title: 000001145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1088
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: -249.280004242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0023 -4.9156 4.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3141 -29.3140 -38.5476 -0.0001 -0.0003 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -249.279985777 Eh
Zero-point correction 0.121823 Eh
Thermal correction to Energy 0.128237 Eh
Thermal correction to Enthalpy 0.129182 Eh
Thermal correction to Gibbs Free Energy 0.093006 Eh
Sum of electronic and zero-point Energies -249.158163 Eh
Sum of electronic and thermal Energies -249.151748 Eh
Sum of electronic and thermal Enthalpies -249.150804 Eh
Sum of electronic and thermal Free Energies -249.186980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 0.0043 -4.9157 4.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3142 -29.3141 -39.0782 0.0001 -0.0133 0.0087

Report data Creative Commons License
This HTML file Creative Commons License