GENERAL INFO

Title: 000046420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -483.649342765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1612 0.1734 -2.5141 2.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7966 -69.7768 -72.1374 -2.9250 6.8932 3.2331

JOB |

Energies

Energy Value Units
SCF Done: -483.649380831 Eh
Zero-point correction 0.264907 Eh
Thermal correction to Energy 0.279257 Eh
Thermal correction to Enthalpy 0.280201 Eh
Thermal correction to Gibbs Free Energy 0.225765 Eh
Sum of electronic and zero-point Energies -483.384474 Eh
Sum of electronic and thermal Energies -483.370124 Eh
Sum of electronic and thermal Enthalpies -483.369180 Eh
Sum of electronic and thermal Free Energies -483.423615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3829 0.0463 2.4053 2.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8010 -69.4636 -72.1416 2.4074 -6.4883 3.7792

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