GENERAL INFO

Title: 000067435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -479.099633653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8679 -0.3221 1.4709 1.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3667 -57.5868 -66.0259 -0.0297 -0.1460 1.0202

JOB |

Energies

Energy Value Units
SCF Done: -479.099618518 Eh
Zero-point correction 0.197967 Eh
Thermal correction to Energy 0.207150 Eh
Thermal correction to Enthalpy 0.208094 Eh
Thermal correction to Gibbs Free Energy 0.163485 Eh
Sum of electronic and zero-point Energies -478.901651 Eh
Sum of electronic and thermal Energies -478.892469 Eh
Sum of electronic and thermal Enthalpies -478.891524 Eh
Sum of electronic and thermal Free Energies -478.936134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8613 -0.2461 1.4894 1.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3677 -57.5041 -66.1722 -0.0345 -0.1988 0.5872

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