GENERAL INFO

Title: 000037072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -1013.73240018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3852 3.0002 1.7938 6.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9476 -118.7849 -127.6748 2.5103 -5.4870 -0.2035

JOB |

Energies

Energy Value Units
SCF Done: -1013.73235342 Eh
Zero-point correction 0.342432 Eh
Thermal correction to Energy 0.363073 Eh
Thermal correction to Enthalpy 0.364017 Eh
Thermal correction to Gibbs Free Energy 0.290083 Eh
Sum of electronic and zero-point Energies -1013.389922 Eh
Sum of electronic and thermal Energies -1013.369281 Eh
Sum of electronic and thermal Enthalpies -1013.368337 Eh
Sum of electronic and thermal Free Energies -1013.442271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4844 -3.2227 0.8659 6.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8587 -119.4679 -127.1320 -0.1637 7.0028 2.9303

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