GENERAL INFO

Title: 000140926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73757
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: -287.355628242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7399 -1.9510 0.3652 2.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7628 -37.7712 -38.7085 1.4930 -0.2275 -0.5152

JOB |

Energies

Energy Value Units
SCF Done: -287.355624861 Eh
Zero-point correction 0.129354 Eh
Thermal correction to Energy 0.135592 Eh
Thermal correction to Enthalpy 0.136536 Eh
Thermal correction to Gibbs Free Energy 0.099719 Eh
Sum of electronic and zero-point Energies -287.226271 Eh
Sum of electronic and thermal Energies -287.220033 Eh
Sum of electronic and thermal Enthalpies -287.219089 Eh
Sum of electronic and thermal Free Energies -287.255906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7092 1.9069 0.5894 2.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7045 -37.8883 -38.7632 1.3797 0.3510 0.3125

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