GENERAL INFO

Title: 000195553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -705.725897130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3606 -1.4914 0.8160 4.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9328 -70.3242 -82.7775 2.1118 -3.1904 4.4417

JOB |

Energies

Energy Value Units
SCF Done: -705.725825390 Eh
Zero-point correction 0.231394 Eh
Thermal correction to Energy 0.245462 Eh
Thermal correction to Enthalpy 0.246406 Eh
Thermal correction to Gibbs Free Energy 0.191465 Eh
Sum of electronic and zero-point Energies -705.494432 Eh
Sum of electronic and thermal Energies -705.480363 Eh
Sum of electronic and thermal Enthalpies -705.479419 Eh
Sum of electronic and thermal Free Energies -705.534360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3051 1.7515 0.5484 4.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8977 -71.1679 -82.0101 3.5749 2.3216 -5.0427

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