GENERAL INFO

Title: 000252522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO
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: -522.952017363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0651 -1.3581 -3.3814 3.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3722 -77.6079 -80.3612 1.1044 -1.9339 -3.0353

JOB |

Energies

Energy Value Units
SCF Done: -522.951945701 Eh
Zero-point correction 0.295901 Eh
Thermal correction to Energy 0.310842 Eh
Thermal correction to Enthalpy 0.311786 Eh
Thermal correction to Gibbs Free Energy 0.251635 Eh
Sum of electronic and zero-point Energies -522.656045 Eh
Sum of electronic and thermal Energies -522.641103 Eh
Sum of electronic and thermal Enthalpies -522.640159 Eh
Sum of electronic and thermal Free Energies -522.700311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0912 -2.7717 2.3535 3.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3948 -81.1330 -76.6199 -0.2527 -2.4527 2.7336

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