GENERAL INFO

Title: 000294142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9NO
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: -287.327763103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6211 0.0473 2.2364 2.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0408 -33.6937 -40.3081 1.6973 -2.4902 2.0590

JOB |

Energies

Energy Value Units
SCF Done: -287.327761118 Eh
Zero-point correction 0.125432 Eh
Thermal correction to Energy 0.133143 Eh
Thermal correction to Enthalpy 0.134088 Eh
Thermal correction to Gibbs Free Energy 0.094252 Eh
Sum of electronic and zero-point Energies -287.202329 Eh
Sum of electronic and thermal Energies -287.194618 Eh
Sum of electronic and thermal Enthalpies -287.193673 Eh
Sum of electronic and thermal Free Energies -287.233509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7175 0.3729 2.1762 2.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7684 -33.3114 -41.0518 1.3687 -2.4170 1.2079

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