GENERAL INFO

Title: 000134529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -441.084677951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1281 0.3192 -1.1059 1.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4129 -55.3994 -57.0256 -1.7414 -2.7613 -2.7729

JOB |

Energies

Energy Value Units
SCF Done: -441.084689085 Eh
Zero-point correction 0.187438 Eh
Thermal correction to Energy 0.198805 Eh
Thermal correction to Enthalpy 0.199749 Eh
Thermal correction to Gibbs Free Energy 0.150472 Eh
Sum of electronic and zero-point Energies -440.897251 Eh
Sum of electronic and thermal Energies -440.885884 Eh
Sum of electronic and thermal Enthalpies -440.884940 Eh
Sum of electronic and thermal Free Energies -440.934217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1114 -0.4002 -1.0810 1.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1930 -55.0748 -57.6534 -1.4142 2.7783 2.7053

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