GENERAL INFO

Title: 000274324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169962
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: -287.361399429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6062 1.7106 -0.3036 1.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5094 -34.9029 -40.3007 -3.0487 -2.4380 -2.0863

JOB |

Energies

Energy Value Units
SCF Done: -287.361374496 Eh
Zero-point correction 0.127412 Eh
Thermal correction to Energy 0.134485 Eh
Thermal correction to Enthalpy 0.135429 Eh
Thermal correction to Gibbs Free Energy 0.096943 Eh
Sum of electronic and zero-point Energies -287.233962 Eh
Sum of electronic and thermal Energies -287.226890 Eh
Sum of electronic and thermal Enthalpies -287.225946 Eh
Sum of electronic and thermal Free Energies -287.264431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9063 -1.4279 -0.7251 1.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1660 -33.3189 -38.7891 -2.3489 2.4789 1.3174

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