GENERAL INFO

Title: 000235639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137169
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: -406.358442994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3871 2.6682 -0.8896 3.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3171 -63.3311 -56.5635 -7.8835 0.8809 0.7220

JOB |

Energies

Energy Value Units
SCF Done: -406.358443053 Eh
Zero-point correction 0.233697 Eh
Thermal correction to Energy 0.245660 Eh
Thermal correction to Enthalpy 0.246604 Eh
Thermal correction to Gibbs Free Energy 0.196171 Eh
Sum of electronic and zero-point Energies -406.124747 Eh
Sum of electronic and thermal Energies -406.112783 Eh
Sum of electronic and thermal Enthalpies -406.111839 Eh
Sum of electronic and thermal Free Energies -406.162272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1305 2.8587 -0.9467 3.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2103 -64.7890 -56.6194 -7.7977 0.9942 1.0263

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