GENERAL INFO

Title: 000233208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7NO
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: -286.209720612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1437 -0.9862 1.2561 2.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1268 -34.2524 -32.3584 2.8670 -0.2611 0.7506

JOB |

Energies

Energy Value Units
SCF Done: -286.209720331 Eh
Zero-point correction 0.107383 Eh
Thermal correction to Energy 0.113001 Eh
Thermal correction to Enthalpy 0.113945 Eh
Thermal correction to Gibbs Free Energy 0.078247 Eh
Sum of electronic and zero-point Energies -286.102337 Eh
Sum of electronic and thermal Energies -286.096720 Eh
Sum of electronic and thermal Enthalpies -286.095775 Eh
Sum of electronic and thermal Free Energies -286.131474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3404 0.8147 -1.0020 2.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8483 -34.3272 -32.9323 -3.1909 2.2596 1.3414

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