GENERAL INFO

Title: 000034631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 1
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: -481.277956772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9729 1.0117 -2.2129 4.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8484 -65.4816 -69.0412 3.9060 -2.0029 2.5843

JOB |

Energies

Energy Value Units
SCF Done: -481.277939317 Eh
Zero-point correction 0.225745 Eh
Thermal correction to Energy 0.237007 Eh
Thermal correction to Enthalpy 0.237951 Eh
Thermal correction to Gibbs Free Energy 0.188416 Eh
Sum of electronic and zero-point Energies -481.052194 Eh
Sum of electronic and thermal Energies -481.040933 Eh
Sum of electronic and thermal Enthalpies -481.039988 Eh
Sum of electronic and thermal Free Energies -481.089524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9722 1.1627 2.1386 4.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2601 -65.9021 -68.5169 -4.1828 -1.6970 -2.7872

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