GENERAL INFO

Title: 000087071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -993.954707779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5027 -1.3038 1.7351 2.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0871 -130.6220 -122.7359 6.3435 7.5544 4.0494

JOB |

Energies

Energy Value Units
SCF Done: -993.954653516 Eh
Zero-point correction 0.353343 Eh
Thermal correction to Energy 0.375134 Eh
Thermal correction to Enthalpy 0.376078 Eh
Thermal correction to Gibbs Free Energy 0.301002 Eh
Sum of electronic and zero-point Energies -993.601311 Eh
Sum of electronic and thermal Energies -993.579520 Eh
Sum of electronic and thermal Enthalpies -993.578575 Eh
Sum of electronic and thermal Free Energies -993.653651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5381 -1.3751 -1.6686 2.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4203 -131.5855 -123.8038 -6.3006 7.8549 -3.0563

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