GENERAL INFO

Title: 000203219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 2 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1032.36958442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9105 -2.9065 -1.2075 19.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1421 -105.5910 -121.2850 14.7323 1.7724 6.6938

JOB |

Energies

Energy Value Units
SCF Done: -1032.36946505 Eh
Zero-point correction 0.375204 Eh
Thermal correction to Energy 0.395568 Eh
Thermal correction to Enthalpy 0.396512 Eh
Thermal correction to Gibbs Free Energy 0.326113 Eh
Sum of electronic and zero-point Energies -1031.994261 Eh
Sum of electronic and thermal Energies -1031.973897 Eh
Sum of electronic and thermal Enthalpies -1031.972953 Eh
Sum of electronic and thermal Free Energies -1032.043352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5027 3.4816 0.6135 18.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1382 -102.5905 -123.9269 -15.4628 0.9107 0.2634

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