GENERAL INFO

Title: 000128451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -990.562269901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7700 0.2506 1.9582 5.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7621 -127.0953 -120.3133 0.8602 -10.7145 5.9961

JOB |

Energies

Energy Value Units
SCF Done: -990.562247711 Eh
Zero-point correction 0.301572 Eh
Thermal correction to Energy 0.322067 Eh
Thermal correction to Enthalpy 0.323011 Eh
Thermal correction to Gibbs Free Energy 0.250148 Eh
Sum of electronic and zero-point Energies -990.260676 Eh
Sum of electronic and thermal Energies -990.240181 Eh
Sum of electronic and thermal Enthalpies -990.239236 Eh
Sum of electronic and thermal Free Energies -990.312100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7689 0.4614 -1.9220 5.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2684 -126.7836 -120.8379 -0.0192 -10.2451 -6.5323

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