GENERAL INFO

Title: 000103701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83532
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: -481.250322870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 3.5012 -1.0260 3.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0994 -73.8639 -68.4369 -3.6555 0.5294 2.5706

JOB |

Energies

Energy Value Units
SCF Done: -481.250310808 Eh
Zero-point correction 0.224558 Eh
Thermal correction to Energy 0.236100 Eh
Thermal correction to Enthalpy 0.237044 Eh
Thermal correction to Gibbs Free Energy 0.187220 Eh
Sum of electronic and zero-point Energies -481.025753 Eh
Sum of electronic and thermal Energies -481.014211 Eh
Sum of electronic and thermal Enthalpies -481.013266 Eh
Sum of electronic and thermal Free Energies -481.063091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0561 -3.4375 1.2214 3.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2716 -72.9954 -68.7425 3.9289 -0.6385 2.8081

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