GENERAL INFO

Title: 000070770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -518.379203998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1974 1.4100 -0.2123 1.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3707 -70.9246 -64.3627 1.6790 1.5516 -3.8383

JOB |

Energies

Energy Value Units
SCF Done: -518.379211081 Eh
Zero-point correction 0.224722 Eh
Thermal correction to Energy 0.236371 Eh
Thermal correction to Enthalpy 0.237315 Eh
Thermal correction to Gibbs Free Energy 0.186068 Eh
Sum of electronic and zero-point Energies -518.154490 Eh
Sum of electronic and thermal Energies -518.142840 Eh
Sum of electronic and thermal Enthalpies -518.141896 Eh
Sum of electronic and thermal Free Energies -518.193143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2210 1.3970 -0.1558 1.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4836 -70.7590 -64.5825 1.4186 1.6083 -4.0258

Report data Creative Commons License
This HTML file Creative Commons License