GENERAL INFO

Title: 000007752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4122
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: -362.591124094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0553 2.4603 -0.0003 2.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2462 -45.2366 -42.6363 -5.3042 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -362.591124545 Eh
Zero-point correction 0.132793 Eh
Thermal correction to Energy 0.141503 Eh
Thermal correction to Enthalpy 0.142447 Eh
Thermal correction to Gibbs Free Energy 0.099122 Eh
Sum of electronic and zero-point Energies -362.458332 Eh
Sum of electronic and thermal Energies -362.449622 Eh
Sum of electronic and thermal Enthalpies -362.448678 Eh
Sum of electronic and thermal Free Energies -362.492003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 -2.4599 0.0003 2.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1745 -45.4884 -42.6363 5.2632 -0.0001 0.0002

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