GENERAL INFO

Title: 000089209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -402.987758744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0235 2.1162 -0.5530 2.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7979 -52.0110 -48.3837 -7.5283 4.0824 -2.0399

JOB |

Energies

Energy Value Units
SCF Done: -402.987781117 Eh
Zero-point correction 0.182564 Eh
Thermal correction to Energy 0.193074 Eh
Thermal correction to Enthalpy 0.194018 Eh
Thermal correction to Gibbs Free Energy 0.146368 Eh
Sum of electronic and zero-point Energies -402.805218 Eh
Sum of electronic and thermal Energies -402.794707 Eh
Sum of electronic and thermal Enthalpies -402.793763 Eh
Sum of electronic and thermal Free Energies -402.841414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0139 -2.1479 0.4355 2.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7389 -51.9070 -48.6118 7.7561 -3.6469 -2.2416

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