GENERAL INFO

Title: 000026123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 O 1
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: -522.876084501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4085 1.2870 -0.1994 1.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6660 -74.6351 -78.6682 4.6730 -4.2940 0.4696

JOB |

Energies

Energy Value Units
SCF Done: -522.876068539 Eh
Zero-point correction 0.292952 Eh
Thermal correction to Energy 0.308203 Eh
Thermal correction to Enthalpy 0.309147 Eh
Thermal correction to Gibbs Free Energy 0.253200 Eh
Sum of electronic and zero-point Energies -522.583116 Eh
Sum of electronic and thermal Energies -522.567865 Eh
Sum of electronic and thermal Enthalpies -522.566921 Eh
Sum of electronic and thermal Free Energies -522.622869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3491 -1.3050 0.1948 1.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9337 -75.0682 -79.0445 -4.7281 3.9939 0.9735

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