GENERAL INFO

Title: 000021525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -401.821703457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7220 -2.2745 0.0621 4.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7206 -47.8442 -49.4798 -7.8444 -5.5270 -0.7297

JOB |

Energies

Energy Value Units
SCF Done: -401.821686965 Eh
Zero-point correction 0.160234 Eh
Thermal correction to Energy 0.170314 Eh
Thermal correction to Enthalpy 0.171259 Eh
Thermal correction to Gibbs Free Energy 0.123664 Eh
Sum of electronic and zero-point Energies -401.661453 Eh
Sum of electronic and thermal Energies -401.651372 Eh
Sum of electronic and thermal Enthalpies -401.650428 Eh
Sum of electronic and thermal Free Energies -401.698023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7705 2.1853 0.2057 4.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8393 -47.7303 -49.5541 -8.3930 4.8469 1.2109

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