GENERAL INFO

Title: 000017888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11405
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: -556.430015933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9125 -0.7029 -0.8310 2.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1430 -72.6156 -75.3230 4.5460 -9.9711 3.9648

JOB |

Energies

Energy Value Units
SCF Done: -556.429976472 Eh
Zero-point correction 0.224164 Eh
Thermal correction to Energy 0.238573 Eh
Thermal correction to Enthalpy 0.239517 Eh
Thermal correction to Gibbs Free Energy 0.182932 Eh
Sum of electronic and zero-point Energies -556.205812 Eh
Sum of electronic and thermal Energies -556.191403 Eh
Sum of electronic and thermal Enthalpies -556.190459 Eh
Sum of electronic and thermal Free Energies -556.247045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9570 0.6649 0.7566 2.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5309 -72.5844 -75.4782 -3.5021 10.3333 4.1094

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