GENERAL INFO

Title: 000025112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17714
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: -522.951961677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0439 -1.6902 2.8643 3.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4591 -76.9796 -79.1147 -7.0361 5.5071 3.2231

JOB |

Energies

Energy Value Units
SCF Done: -522.951984781 Eh
Zero-point correction 0.296307 Eh
Thermal correction to Energy 0.312000 Eh
Thermal correction to Enthalpy 0.312945 Eh
Thermal correction to Gibbs Free Energy 0.250415 Eh
Sum of electronic and zero-point Energies -522.655678 Eh
Sum of electronic and thermal Energies -522.639984 Eh
Sum of electronic and thermal Enthalpies -522.639040 Eh
Sum of electronic and thermal Free Energies -522.701570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0565 2.3125 2.3797 3.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5432 -78.9899 -77.2992 -8.3750 -3.7241 -3.3577

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