GENERAL INFO

Title: 000009023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -287.367384507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0568 0.0014 -0.0542 1.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8276 -38.1778 -38.0343 0.0026 -2.5927 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -287.367383665 Eh
Zero-point correction 0.126007 Eh
Thermal correction to Energy 0.133708 Eh
Thermal correction to Enthalpy 0.134652 Eh
Thermal correction to Gibbs Free Energy 0.094633 Eh
Sum of electronic and zero-point Energies -287.241376 Eh
Sum of electronic and thermal Energies -287.233675 Eh
Sum of electronic and thermal Enthalpies -287.232731 Eh
Sum of electronic and thermal Free Energies -287.272751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0564 0.0014 -0.0614 1.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8517 -38.1778 -38.0662 0.0030 -2.5303 -0.0011

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