GENERAL INFO

Title: 000165345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103849
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: -362.496879023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7452 0.0001 1.4706 1.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5521 -36.6117 -43.1453 -0.0011 2.0559 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -362.496881234 Eh
Zero-point correction 0.134178 Eh
Thermal correction to Energy 0.140963 Eh
Thermal correction to Enthalpy 0.141907 Eh
Thermal correction to Gibbs Free Energy 0.103885 Eh
Sum of electronic and zero-point Energies -362.362703 Eh
Sum of electronic and thermal Energies -362.355918 Eh
Sum of electronic and thermal Enthalpies -362.354974 Eh
Sum of electronic and thermal Free Energies -362.392996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7532 0.0000 1.4665 1.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5643 -36.6117 -43.1912 -0.0002 -2.0345 0.0000

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