GENERAL INFO

Title: 000097171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 2
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: -518.342988415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2019 1.5493 -0.4545 2.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9959 -62.4034 -70.5477 -5.5131 -8.2316 -1.0412

JOB |

Energies

Energy Value Units
SCF Done: -518.343019931 Eh
Zero-point correction 0.226201 Eh
Thermal correction to Energy 0.236687 Eh
Thermal correction to Enthalpy 0.237631 Eh
Thermal correction to Gibbs Free Energy 0.190027 Eh
Sum of electronic and zero-point Energies -518.116819 Eh
Sum of electronic and thermal Energies -518.106333 Eh
Sum of electronic and thermal Enthalpies -518.105389 Eh
Sum of electronic and thermal Free Energies -518.152993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2377 -1.4838 -0.5641 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8202 -62.4115 -70.5543 -5.8332 7.8990 1.6826

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