GENERAL INFO

Title: 000251353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10ClNO
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: -747.990595511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4081 2.4529 0.3993 2.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3623 -48.1651 -49.4387 -5.0060 -2.1556 0.7103

JOB |

Energies

Energy Value Units
SCF Done: -747.990601311 Eh
Zero-point correction 0.141864 Eh
Thermal correction to Energy 0.151050 Eh
Thermal correction to Enthalpy 0.151994 Eh
Thermal correction to Gibbs Free Energy 0.107217 Eh
Sum of electronic and zero-point Energies -747.848737 Eh
Sum of electronic and thermal Energies -747.839552 Eh
Sum of electronic and thermal Enthalpies -747.838607 Eh
Sum of electronic and thermal Free Energies -747.883384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4772 -2.4127 0.5424 2.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5501 -48.5539 -49.5152 -6.1837 3.1510 -0.5831

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