GENERAL INFO

Title: 000164755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 2
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: -362.583220505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2679 1.1234 0.0104 1.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1040 -43.7492 -40.2849 3.3558 0.0968 -0.0488

JOB |

Energies

Energy Value Units
SCF Done: -362.583219833 Eh
Zero-point correction 0.131518 Eh
Thermal correction to Energy 0.140087 Eh
Thermal correction to Enthalpy 0.141031 Eh
Thermal correction to Gibbs Free Energy 0.098766 Eh
Sum of electronic and zero-point Energies -362.451702 Eh
Sum of electronic and thermal Energies -362.443133 Eh
Sum of electronic and thermal Enthalpies -362.442188 Eh
Sum of electronic and thermal Free Energies -362.484454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3874 -1.0878 -0.0069 1.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3782 -44.5631 -40.2841 3.3061 -0.0314 -0.0205

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