GENERAL INFO

Title: 000000791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1341
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: -441.082725925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2404 -0.9880 0.3322 1.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8828 -54.9649 -52.9031 -3.6651 1.6159 1.7934

JOB |

Energies

Energy Value Units
SCF Done: -441.082786963 Eh
Zero-point correction 0.187815 Eh
Thermal correction to Energy 0.199177 Eh
Thermal correction to Enthalpy 0.200121 Eh
Thermal correction to Gibbs Free Energy 0.150524 Eh
Sum of electronic and zero-point Energies -440.894972 Eh
Sum of electronic and thermal Energies -440.883610 Eh
Sum of electronic and thermal Enthalpies -440.882666 Eh
Sum of electronic and thermal Free Energies -440.932263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2288 1.0366 -0.1328 1.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8188 -56.0484 -51.9074 -4.0699 0.2946 -0.1952

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