GENERAL INFO

Title: 000276969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174359
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: -522.923228114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2092 0.1566 1.2219 1.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3491 -75.9506 -80.9165 0.9226 -3.7909 2.9686

JOB |

Energies

Energy Value Units
SCF Done: -522.923309183 Eh
Zero-point correction 0.297436 Eh
Thermal correction to Energy 0.311383 Eh
Thermal correction to Enthalpy 0.312327 Eh
Thermal correction to Gibbs Free Energy 0.256912 Eh
Sum of electronic and zero-point Energies -522.625873 Eh
Sum of electronic and thermal Energies -522.611927 Eh
Sum of electronic and thermal Enthalpies -522.610982 Eh
Sum of electronic and thermal Free Energies -522.666397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2914 -0.9831 0.7141 1.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1103 -81.2836 -74.6919 4.8489 -0.8506 0.3689

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