GENERAL INFO

Title: 000161728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101550
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: -288.535099178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0633 -0.0959 -4.6459 4.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6759 -35.7962 -44.6579 0.1809 -2.1563 -0.3849

JOB |

Energies

Energy Value Units
SCF Done: -288.535084839 Eh
Zero-point correction 0.149851 Eh
Thermal correction to Energy 0.157572 Eh
Thermal correction to Enthalpy 0.158516 Eh
Thermal correction to Gibbs Free Energy 0.119046 Eh
Sum of electronic and zero-point Energies -288.385234 Eh
Sum of electronic and thermal Energies -288.377513 Eh
Sum of electronic and thermal Enthalpies -288.376569 Eh
Sum of electronic and thermal Free Energies -288.416039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2446 -0.1493 -4.6385 4.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5027 -35.8056 -45.1847 0.1615 -1.8611 -0.3038

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