GENERAL INFO

Title: 000051683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 3
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: -593.496782507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7612 4.6780 -2.3628 5.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4951 -82.6625 -66.5051 -0.7584 -2.0704 2.4296

JOB |

Energies

Energy Value Units
SCF Done: -593.496778188 Eh
Zero-point correction 0.229866 Eh
Thermal correction to Energy 0.241086 Eh
Thermal correction to Enthalpy 0.242031 Eh
Thermal correction to Gibbs Free Energy 0.193504 Eh
Sum of electronic and zero-point Energies -593.266912 Eh
Sum of electronic and thermal Energies -593.255692 Eh
Sum of electronic and thermal Enthalpies -593.254748 Eh
Sum of electronic and thermal Free Energies -593.303274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8392 -4.6256 -2.4060 5.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4696 -82.8479 -66.6986 -0.5500 2.2352 -2.6707

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