GENERAL INFO

Title: 000021430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -821.145531907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7987 -1.1306 -3.1055 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0829 -107.7120 -92.9480 -7.1850 -7.1614 -8.5001

JOB |

Energies

Energy Value Units
SCF Done: -821.145508411 Eh
Zero-point correction 0.265359 Eh
Thermal correction to Energy 0.284073 Eh
Thermal correction to Enthalpy 0.285018 Eh
Thermal correction to Gibbs Free Energy 0.212790 Eh
Sum of electronic and zero-point Energies -820.880150 Eh
Sum of electronic and thermal Energies -820.861435 Eh
Sum of electronic and thermal Enthalpies -820.860491 Eh
Sum of electronic and thermal Free Energies -820.932718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8414 -1.5013 -2.9176 3.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9204 -109.9755 -91.0484 -7.7533 -5.9742 -6.4682

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