GENERAL INFO

Title: 000223431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO5
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: -860.418716230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0453 -2.7623 2.1938 3.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6366 -106.1612 -103.6356 -0.6171 -9.3248 5.7037

JOB |

Energies

Energy Value Units
SCF Done: -860.418674024 Eh
Zero-point correction 0.294544 Eh
Thermal correction to Energy 0.314942 Eh
Thermal correction to Enthalpy 0.315886 Eh
Thermal correction to Gibbs Free Energy 0.240991 Eh
Sum of electronic and zero-point Energies -860.124130 Eh
Sum of electronic and thermal Energies -860.103732 Eh
Sum of electronic and thermal Enthalpies -860.102788 Eh
Sum of electronic and thermal Free Energies -860.177683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1937 2.7350 -2.4535 3.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0399 -93.1906 -106.0359 6.6842 -1.7290 7.0129

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