GENERAL INFO

Title: 000239827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO
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: -406.334006579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0841 -2.3049 -0.9134 2.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7581 -59.4598 -58.3489 7.5450 1.3700 0.3174

JOB |

Energies

Energy Value Units
SCF Done: -406.334112254 Eh
Zero-point correction 0.233904 Eh
Thermal correction to Energy 0.245820 Eh
Thermal correction to Enthalpy 0.246764 Eh
Thermal correction to Gibbs Free Energy 0.196450 Eh
Sum of electronic and zero-point Energies -406.100208 Eh
Sum of electronic and thermal Energies -406.088293 Eh
Sum of electronic and thermal Enthalpies -406.087348 Eh
Sum of electronic and thermal Free Energies -406.137662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1689 2.3262 -0.7374 2.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5328 -58.4780 -58.5909 7.5104 -0.7580 0.2184

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