GENERAL INFO

Title: 000082181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52436
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: -518.340001422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 -1.4516 -0.9251 1.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1798 -72.5978 -66.8180 2.7646 -2.1644 0.9417

JOB |

Energies

Energy Value Units
SCF Done: -518.339995809 Eh
Zero-point correction 0.221725 Eh
Thermal correction to Energy 0.234444 Eh
Thermal correction to Enthalpy 0.235388 Eh
Thermal correction to Gibbs Free Energy 0.179197 Eh
Sum of electronic and zero-point Energies -518.118270 Eh
Sum of electronic and thermal Energies -518.105552 Eh
Sum of electronic and thermal Enthalpies -518.104608 Eh
Sum of electronic and thermal Free Energies -518.160799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2214 -1.5658 0.7145 1.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1270 -72.1969 -67.2365 -2.2004 -2.4110 -1.7735

Report data Creative Commons License
This HTML file Creative Commons License