GENERAL INFO

Title: 000249716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153128
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: -522.904108166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2777 0.4459 -1.7798 2.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9190 -72.3517 -78.0799 -3.1229 5.2541 -1.3689

JOB |

Energies

Energy Value Units
SCF Done: -522.904149384 Eh
Zero-point correction 0.295851 Eh
Thermal correction to Energy 0.310590 Eh
Thermal correction to Enthalpy 0.311534 Eh
Thermal correction to Gibbs Free Energy 0.254364 Eh
Sum of electronic and zero-point Energies -522.608299 Eh
Sum of electronic and thermal Energies -522.593560 Eh
Sum of electronic and thermal Enthalpies -522.592615 Eh
Sum of electronic and thermal Free Energies -522.649785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3154 0.3592 1.7508 2.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0769 -72.1408 -78.0018 2.4111 5.0114 1.5973

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