GENERAL INFO

Title: 000226313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO6
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: -1011.63470431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6371 1.2796 0.0460 3.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7121 -127.6285 -118.0664 15.5890 3.1326 1.6640

JOB |

Energies

Energy Value Units
SCF Done: -1011.63471771 Eh
Zero-point correction 0.313968 Eh
Thermal correction to Energy 0.334152 Eh
Thermal correction to Enthalpy 0.335096 Eh
Thermal correction to Gibbs Free Energy 0.263136 Eh
Sum of electronic and zero-point Energies -1011.320749 Eh
Sum of electronic and thermal Energies -1011.300566 Eh
Sum of electronic and thermal Enthalpies -1011.299622 Eh
Sum of electronic and thermal Free Energies -1011.371581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6813 -0.8679 -0.7496 3.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5777 -125.3083 -121.8307 -9.4238 -12.8529 -5.2287

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