GENERAL INFO

Title: 000201758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 5
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: -1029.79643825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2649 2.7655 -1.7189 3.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8809 -116.1943 -130.5173 13.2119 1.1480 5.0425

JOB |

Energies

Energy Value Units
SCF Done: -1029.79643306 Eh
Zero-point correction 0.328443 Eh
Thermal correction to Energy 0.351035 Eh
Thermal correction to Enthalpy 0.351979 Eh
Thermal correction to Gibbs Free Energy 0.274890 Eh
Sum of electronic and zero-point Energies -1029.467990 Eh
Sum of electronic and thermal Energies -1029.445398 Eh
Sum of electronic and thermal Enthalpies -1029.444454 Eh
Sum of electronic and thermal Free Energies -1029.521543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3755 3.0575 -0.8591 3.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4630 -117.6778 -127.4862 12.2535 3.2224 7.5273

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