GENERAL INFO

Title: 000070877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1066.73480920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6677 0.0139 1.1167 4.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4690 -125.2613 -129.5846 5.3867 -7.9865 -0.5490

JOB |

Energies

Energy Value Units
SCF Done: -1066.73471108 Eh
Zero-point correction 0.316130 Eh
Thermal correction to Energy 0.337269 Eh
Thermal correction to Enthalpy 0.338214 Eh
Thermal correction to Gibbs Free Energy 0.260843 Eh
Sum of electronic and zero-point Energies -1066.418581 Eh
Sum of electronic and thermal Energies -1066.397442 Eh
Sum of electronic and thermal Enthalpies -1066.396497 Eh
Sum of electronic and thermal Free Energies -1066.473868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5411 -1.0395 1.1540 4.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6104 -123.5027 -127.9946 12.0554 -6.9107 0.2936

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