GENERAL INFO

Title: 000083350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -367.085250668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8640 0.3532 2.1096 2.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6035 -50.4822 -51.2372 1.6976 4.6505 -0.4434

JOB |

Energies

Energy Value Units
SCF Done: -367.085257859 Eh
Zero-point correction 0.205715 Eh
Thermal correction to Energy 0.216609 Eh
Thermal correction to Enthalpy 0.217554 Eh
Thermal correction to Gibbs Free Energy 0.168888 Eh
Sum of electronic and zero-point Energies -366.879542 Eh
Sum of electronic and thermal Energies -366.868648 Eh
Sum of electronic and thermal Enthalpies -366.867704 Eh
Sum of electronic and thermal Free Energies -366.916370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9010 0.2984 2.0848 2.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7796 -50.4180 -51.2620 1.4544 4.5769 -0.3510

Report data Creative Commons License
This HTML file Creative Commons License