GENERAL INFO

Title: 000025425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17533
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: -518.401743167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5122 6.3733 0.1248 6.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1540 -71.5662 -66.2439 16.1513 0.3747 -0.1658

JOB |

Energies

Energy Value Units
SCF Done: -518.401744891 Eh
Zero-point correction 0.220367 Eh
Thermal correction to Energy 0.234319 Eh
Thermal correction to Enthalpy 0.235264 Eh
Thermal correction to Gibbs Free Energy 0.176893 Eh
Sum of electronic and zero-point Energies -518.181378 Eh
Sum of electronic and thermal Energies -518.167425 Eh
Sum of electronic and thermal Enthalpies -518.166481 Eh
Sum of electronic and thermal Free Energies -518.224851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4529 -6.3883 0.0127 6.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1540 -72.3924 -66.2391 16.8481 -0.0823 -0.0238

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