GENERAL INFO

Title: 000221967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO
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: -444.452859400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0351 -3.6288 0.0159 3.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9758 -65.8861 -63.5323 0.9479 -0.0120 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -444.452860520 Eh
Zero-point correction 0.238604 Eh
Thermal correction to Energy 0.250809 Eh
Thermal correction to Enthalpy 0.251753 Eh
Thermal correction to Gibbs Free Energy 0.201028 Eh
Sum of electronic and zero-point Energies -444.214257 Eh
Sum of electronic and thermal Energies -444.202052 Eh
Sum of electronic and thermal Enthalpies -444.201107 Eh
Sum of electronic and thermal Free Energies -444.251833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9864 3.6425 -0.0009 3.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9451 -66.0155 -63.5323 0.8578 0.0033 0.0025

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