GENERAL INFO

Title: 000158684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1031.98294033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4867 -3.9368 -1.1356 4.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6356 -126.8000 -131.7297 4.5119 3.6424 4.7391

JOB |

Energies

Energy Value Units
SCF Done: -1031.98288873 Eh
Zero-point correction 0.356572 Eh
Thermal correction to Energy 0.379580 Eh
Thermal correction to Enthalpy 0.380524 Eh
Thermal correction to Gibbs Free Energy 0.304723 Eh
Sum of electronic and zero-point Energies -1031.626317 Eh
Sum of electronic and thermal Energies -1031.603309 Eh
Sum of electronic and thermal Enthalpies -1031.602365 Eh
Sum of electronic and thermal Free Energies -1031.678166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0487 -4.0933 -1.0720 4.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8506 -126.5300 -132.0543 5.4705 0.8167 4.4455

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