GENERAL INFO

Title: 000291451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181847
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: -522.951666000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3948 -1.6615 -1.3409 4.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4093 -78.6319 -75.9260 5.3166 -0.9106 -5.1345

JOB |

Energies

Energy Value Units
SCF Done: -522.951664454 Eh
Zero-point correction 0.295855 Eh
Thermal correction to Energy 0.311524 Eh
Thermal correction to Enthalpy 0.312468 Eh
Thermal correction to Gibbs Free Energy 0.251734 Eh
Sum of electronic and zero-point Energies -522.655809 Eh
Sum of electronic and thermal Energies -522.640141 Eh
Sum of electronic and thermal Enthalpies -522.639197 Eh
Sum of electronic and thermal Free Energies -522.699930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3706 -1.6287 1.4390 4.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0085 -78.0954 -76.9956 -5.3875 -0.3937 5.3335

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