GENERAL INFO

Title: 000007621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -524.090227764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1056 1.8053 -0.7802 2.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7577 -88.8986 -78.9347 4.9263 -0.1215 0.7577

JOB |

Energies

Energy Value Units
SCF Done: -524.090180213 Eh
Zero-point correction 0.317243 Eh
Thermal correction to Energy 0.333810 Eh
Thermal correction to Enthalpy 0.334755 Eh
Thermal correction to Gibbs Free Energy 0.271071 Eh
Sum of electronic and zero-point Energies -523.772937 Eh
Sum of electronic and thermal Energies -523.756370 Eh
Sum of electronic and thermal Enthalpies -523.755426 Eh
Sum of electronic and thermal Free Energies -523.819109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1237 -1.8277 0.6983 2.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8527 -88.8774 -78.8922 -5.0772 -0.0565 0.3196

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