GENERAL INFO

Title: 000082476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -482.441853469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4080 -4.4344 -0.9524 4.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6649 -70.5976 -68.0335 14.1030 0.4443 0.8557

JOB |

Energies

Energy Value Units
SCF Done: -482.441856352 Eh
Zero-point correction 0.244301 Eh
Thermal correction to Energy 0.258146 Eh
Thermal correction to Enthalpy 0.259090 Eh
Thermal correction to Gibbs Free Energy 0.202279 Eh
Sum of electronic and zero-point Energies -482.197556 Eh
Sum of electronic and thermal Energies -482.183711 Eh
Sum of electronic and thermal Enthalpies -482.182767 Eh
Sum of electronic and thermal Free Energies -482.239577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2234 -4.4582 1.0864 4.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8819 -72.1808 -68.0356 -14.8399 1.1074 -0.5923

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