GENERAL INFO

Title: 000032982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22109
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: -481.237666991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3238 0.5663 -0.4205 0.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5435 -63.4315 -71.3176 0.6783 -4.6334 0.8514

JOB |

Energies

Energy Value Units
SCF Done: -481.237677554 Eh
Zero-point correction 0.223313 Eh
Thermal correction to Energy 0.235401 Eh
Thermal correction to Enthalpy 0.236345 Eh
Thermal correction to Gibbs Free Energy 0.183557 Eh
Sum of electronic and zero-point Energies -481.014365 Eh
Sum of electronic and thermal Energies -481.002277 Eh
Sum of electronic and thermal Enthalpies -481.001333 Eh
Sum of electronic and thermal Free Energies -481.054121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3202 -0.5495 0.4448 0.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6119 -63.3414 -71.4603 -0.3963 4.5115 0.4339

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