GENERAL INFO

Title: 000243301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO4
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: -786.443516085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3149 -1.3989 -1.2964 2.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7065 -90.9556 -94.6029 -5.2494 -6.3436 0.7106

JOB |

Energies

Energy Value Units
SCF Done: -786.443482632 Eh
Zero-point correction 0.312711 Eh
Thermal correction to Energy 0.332753 Eh
Thermal correction to Enthalpy 0.333697 Eh
Thermal correction to Gibbs Free Energy 0.262136 Eh
Sum of electronic and zero-point Energies -786.130772 Eh
Sum of electronic and thermal Energies -786.110730 Eh
Sum of electronic and thermal Enthalpies -786.109785 Eh
Sum of electronic and thermal Free Energies -786.181347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2652 1.7370 -0.8652 2.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0217 -89.9490 -95.3296 -5.8572 5.2052 0.3190

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