GENERAL INFO

Title: 000116250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -977.838987136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9729 -4.0192 -0.6178 4.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2803 -120.3243 -124.4479 8.0954 1.4142 -1.0192

JOB |

Energies

Energy Value Units
SCF Done: -977.838920053 Eh
Zero-point correction 0.362346 Eh
Thermal correction to Energy 0.384896 Eh
Thermal correction to Enthalpy 0.385840 Eh
Thermal correction to Gibbs Free Energy 0.308651 Eh
Sum of electronic and zero-point Energies -977.476574 Eh
Sum of electronic and thermal Energies -977.454024 Eh
Sum of electronic and thermal Enthalpies -977.453080 Eh
Sum of electronic and thermal Free Energies -977.530269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4206 3.6622 2.2353 4.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2051 -116.7280 -126.4807 -9.3571 -2.2111 0.0425

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