GENERAL INFO

Title: 000158789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -938.672738895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2368 3.5273 -3.9556 5.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6392 -117.6681 -125.9531 -9.2703 2.5482 7.9238

JOB |

Energies

Energy Value Units
SCF Done: -938.672739218 Eh
Zero-point correction 0.336978 Eh
Thermal correction to Energy 0.358622 Eh
Thermal correction to Enthalpy 0.359566 Eh
Thermal correction to Gibbs Free Energy 0.279892 Eh
Sum of electronic and zero-point Energies -938.335762 Eh
Sum of electronic and thermal Energies -938.314117 Eh
Sum of electronic and thermal Enthalpies -938.313173 Eh
Sum of electronic and thermal Free Energies -938.392847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1327 3.5545 -3.9361 5.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0028 -117.0178 -126.3609 -10.1368 3.4491 7.8699

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