GENERAL INFO

Title: 000194312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 5
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: -743.707609106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7341 -2.6447 -0.1378 2.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4714 -82.1582 -80.1650 6.1767 -1.0479 0.8132

JOB |

Energies

Energy Value Units
SCF Done: -743.707569162 Eh
Zero-point correction 0.233462 Eh
Thermal correction to Energy 0.249035 Eh
Thermal correction to Enthalpy 0.249979 Eh
Thermal correction to Gibbs Free Energy 0.190412 Eh
Sum of electronic and zero-point Energies -743.474107 Eh
Sum of electronic and thermal Energies -743.458534 Eh
Sum of electronic and thermal Enthalpies -743.457590 Eh
Sum of electronic and thermal Free Energies -743.517157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3577 2.7186 -0.1917 2.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5039 -84.6403 -80.0971 8.5454 0.0002 -0.5460

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