GENERAL INFO

Title: 000255945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO5
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: -937.715397282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9818 4.2233 -1.7642 7.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1918 -113.5649 -108.1197 9.0081 -2.7354 8.2710

JOB |

Energies

Energy Value Units
SCF Done: -937.715457144 Eh
Zero-point correction 0.329073 Eh
Thermal correction to Energy 0.350739 Eh
Thermal correction to Enthalpy 0.351683 Eh
Thermal correction to Gibbs Free Energy 0.276507 Eh
Sum of electronic and zero-point Energies -937.386384 Eh
Sum of electronic and thermal Energies -937.364718 Eh
Sum of electronic and thermal Enthalpies -937.363774 Eh
Sum of electronic and thermal Free Energies -937.438950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6824 2.1295 -6.7085 7.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0798 -104.1567 -129.8491 4.6521 -4.6966 5.7761

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