GENERAL INFO

Title: 000176698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105501
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: -990.545304970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1083 -3.3614 -1.8753 4.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2936 -131.6091 -116.0988 -1.3506 6.7135 -4.5288

JOB |

Energies

Energy Value Units
SCF Done: -990.545248416 Eh
Zero-point correction 0.297022 Eh
Thermal correction to Energy 0.319346 Eh
Thermal correction to Enthalpy 0.320290 Eh
Thermal correction to Gibbs Free Energy 0.244640 Eh
Sum of electronic and zero-point Energies -990.248227 Eh
Sum of electronic and thermal Energies -990.225902 Eh
Sum of electronic and thermal Enthalpies -990.224958 Eh
Sum of electronic and thermal Free Energies -990.300608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2509 0.9180 -0.5913 4.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0727 -122.5698 -110.9049 9.2825 -5.7091 -4.3687

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