GENERAL INFO

Title: 000101911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 2
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: -519.579195127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1783 1.4389 -0.6237 1.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0357 -70.9327 -66.3630 4.0334 -0.7646 3.4109

JOB |

Energies

Energy Value Units
SCF Done: -519.579210656 Eh
Zero-point correction 0.243321 Eh
Thermal correction to Energy 0.257717 Eh
Thermal correction to Enthalpy 0.258661 Eh
Thermal correction to Gibbs Free Energy 0.201335 Eh
Sum of electronic and zero-point Energies -519.335889 Eh
Sum of electronic and thermal Energies -519.321494 Eh
Sum of electronic and thermal Enthalpies -519.320549 Eh
Sum of electronic and thermal Free Energies -519.377875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2710 1.4728 -0.2485 1.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5893 -72.7403 -65.0213 3.5958 0.2578 1.9581

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