GENERAL INFO

Title: 000000700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -210.095904541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6578 -0.9469 -0.5436 1.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7253 -26.0370 -24.9969 -6.0395 2.1557 1.5805

JOB |

Energies

Energy Value Units
SCF Done: -210.095908892 Eh
Zero-point correction 0.094795 Eh
Thermal correction to Energy 0.100591 Eh
Thermal correction to Enthalpy 0.101535 Eh
Thermal correction to Gibbs Free Energy 0.066740 Eh
Sum of electronic and zero-point Energies -210.001114 Eh
Sum of electronic and thermal Energies -209.995318 Eh
Sum of electronic and thermal Enthalpies -209.994374 Eh
Sum of electronic and thermal Free Energies -210.029169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6528 0.9971 -0.4523 1.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2116 -26.1512 -25.4692 -5.6703 -2.2557 -1.8815

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