GENERAL INFO

Title: 000139861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74130
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: -482.489334564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0355 -2.9828 2.3976 3.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4113 -71.6059 -67.0663 -11.3239 14.1354 -1.1666

JOB |

Energies

Energy Value Units
SCF Done: -482.489347210 Eh
Zero-point correction 0.245130 Eh
Thermal correction to Energy 0.258992 Eh
Thermal correction to Enthalpy 0.259936 Eh
Thermal correction to Gibbs Free Energy 0.202592 Eh
Sum of electronic and zero-point Energies -482.244218 Eh
Sum of electronic and thermal Energies -482.230355 Eh
Sum of electronic and thermal Enthalpies -482.229411 Eh
Sum of electronic and thermal Free Energies -482.286755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9992 -3.4364 1.7058 3.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3770 -71.2526 -67.8876 -14.5363 11.6590 -1.7767

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