GENERAL INFO

Title: 000020794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -557.633227315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5782 -1.0138 0.7152 2.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4407 -71.3329 -77.2672 -0.1071 4.7750 2.0807

JOB |

Energies

Energy Value Units
SCF Done: -557.633153768 Eh
Zero-point correction 0.252547 Eh
Thermal correction to Energy 0.265184 Eh
Thermal correction to Enthalpy 0.266128 Eh
Thermal correction to Gibbs Free Energy 0.211345 Eh
Sum of electronic and zero-point Energies -557.380607 Eh
Sum of electronic and thermal Energies -557.367970 Eh
Sum of electronic and thermal Enthalpies -557.367026 Eh
Sum of electronic and thermal Free Energies -557.421809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5592 1.1141 0.5979 2.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1521 -72.1272 -76.8044 -0.7870 -4.5078 -2.9850

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