GENERAL INFO

Title: 000159096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -481.255862294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4145 -1.1551 3.4787 6.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6156 -64.7304 -70.4592 -3.7971 3.5949 0.2715

JOB |

Energies

Energy Value Units
SCF Done: -481.255829623 Eh
Zero-point correction 0.219866 Eh
Thermal correction to Energy 0.233493 Eh
Thermal correction to Enthalpy 0.234437 Eh
Thermal correction to Gibbs Free Energy 0.179186 Eh
Sum of electronic and zero-point Energies -481.035964 Eh
Sum of electronic and thermal Energies -481.022337 Eh
Sum of electronic and thermal Enthalpies -481.021393 Eh
Sum of electronic and thermal Free Energies -481.076644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4520 -0.2489 -3.6002 6.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8324 -63.9791 -70.7281 -0.2312 4.5430 0.4895

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