GENERAL INFO

Title: 000024976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16541
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: -556.423904506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8099 3.4619 -0.0022 5.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5668 -77.7097 -70.0245 -8.3316 -0.1170 0.1000

JOB |

Energies

Energy Value Units
SCF Done: -556.423903216 Eh
Zero-point correction 0.225899 Eh
Thermal correction to Energy 0.240573 Eh
Thermal correction to Enthalpy 0.241518 Eh
Thermal correction to Gibbs Free Energy 0.181162 Eh
Sum of electronic and zero-point Energies -556.198004 Eh
Sum of electronic and thermal Energies -556.183330 Eh
Sum of electronic and thermal Enthalpies -556.182386 Eh
Sum of electronic and thermal Free Energies -556.242742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8028 -3.4716 0.0221 5.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4536 -77.9800 -70.0236 -9.2296 0.2077 -0.0184

Report data Creative Commons License
This HTML file Creative Commons License