GENERAL INFO

Title: 000275780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO5
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: -936.470891636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5677 -3.0308 -0.1162 3.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0558 -128.2131 -113.2106 -6.2159 -3.4336 4.6399

JOB |

Energies

Energy Value Units
SCF Done: -936.470660993 Eh
Zero-point correction 0.309271 Eh
Thermal correction to Energy 0.328472 Eh
Thermal correction to Enthalpy 0.329416 Eh
Thermal correction to Gibbs Free Energy 0.260499 Eh
Sum of electronic and zero-point Energies -936.161390 Eh
Sum of electronic and thermal Energies -936.142189 Eh
Sum of electronic and thermal Enthalpies -936.141245 Eh
Sum of electronic and thermal Free Energies -936.210162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9087 -2.9403 0.2273 3.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4025 -126.6010 -112.9342 8.0167 -3.0382 -4.5782

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