GENERAL INFO

Title: 000141291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -556.427863367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2017 -1.9920 -0.0077 2.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6019 -74.6240 -68.3032 3.7530 0.0180 -0.0223

JOB |

Energies

Energy Value Units
SCF Done: -556.427862170 Eh
Zero-point correction 0.230865 Eh
Thermal correction to Energy 0.241693 Eh
Thermal correction to Enthalpy 0.242637 Eh
Thermal correction to Gibbs Free Energy 0.193546 Eh
Sum of electronic and zero-point Energies -556.196998 Eh
Sum of electronic and thermal Energies -556.186170 Eh
Sum of electronic and thermal Enthalpies -556.185225 Eh
Sum of electronic and thermal Free Energies -556.234316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2396 1.9880 0.0010 2.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4763 -74.7263 -68.3032 -3.6948 -0.0032 0.0008

Report data Creative Commons License
This HTML file Creative Commons License