GENERAL INFO

Title: 000070778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -556.475303813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1114 0.0019 -0.5544 4.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4555 -89.2301 -70.7783 0.0053 -0.2819 -0.0268

JOB |

Energies

Energy Value Units
SCF Done: -556.475306612 Eh
Zero-point correction 0.228821 Eh
Thermal correction to Energy 0.241444 Eh
Thermal correction to Enthalpy 0.242388 Eh
Thermal correction to Gibbs Free Energy 0.190604 Eh
Sum of electronic and zero-point Energies -556.246486 Eh
Sum of electronic and thermal Energies -556.233863 Eh
Sum of electronic and thermal Enthalpies -556.232919 Eh
Sum of electronic and thermal Free Energies -556.284703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1126 -0.0003 -0.5450 4.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2226 -89.2301 -70.7565 0.0019 0.3333 -0.0083

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