GENERAL INFO

Title: 000086691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58402
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: -557.598172443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2570 0.3744 1.7666 1.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6833 -74.8585 -75.1294 -2.1348 -1.2938 -1.1943

JOB |

Energies

Energy Value Units
SCF Done: -557.598169938 Eh
Zero-point correction 0.246964 Eh
Thermal correction to Energy 0.262013 Eh
Thermal correction to Enthalpy 0.262957 Eh
Thermal correction to Gibbs Free Energy 0.203695 Eh
Sum of electronic and zero-point Energies -557.351206 Eh
Sum of electronic and thermal Energies -557.336157 Eh
Sum of electronic and thermal Enthalpies -557.335213 Eh
Sum of electronic and thermal Free Energies -557.394475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2693 1.2307 1.3194 1.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5937 -76.2042 -74.1069 -2.2159 -0.5556 -0.6990

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