GENERAL INFO

Title: 000170254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -288.604980020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1885 0.3364 -0.5482 1.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0445 -41.1428 -37.3293 2.5139 2.7897 -1.6655

JOB |

Energies

Energy Value Units
SCF Done: -288.604981613 Eh
Zero-point correction 0.150389 Eh
Thermal correction to Energy 0.158646 Eh
Thermal correction to Enthalpy 0.159590 Eh
Thermal correction to Gibbs Free Energy 0.118319 Eh
Sum of electronic and zero-point Energies -288.454593 Eh
Sum of electronic and thermal Energies -288.446336 Eh
Sum of electronic and thermal Enthalpies -288.445392 Eh
Sum of electronic and thermal Free Energies -288.486663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1891 0.3566 0.5340 1.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9100 -41.2705 -37.3545 -2.3587 2.6992 1.7293

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