GENERAL INFO

Title: 000274766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O4
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: -1031.91263154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2205 4.1605 1.1092 6.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1037 -125.1482 -127.7119 5.8274 1.4287 -5.9882

JOB |

Energies

Energy Value Units
SCF Done: -1031.91253924 Eh
Zero-point correction 0.359305 Eh
Thermal correction to Energy 0.380749 Eh
Thermal correction to Enthalpy 0.381693 Eh
Thermal correction to Gibbs Free Energy 0.307527 Eh
Sum of electronic and zero-point Energies -1031.553235 Eh
Sum of electronic and thermal Energies -1031.531790 Eh
Sum of electronic and thermal Enthalpies -1031.530846 Eh
Sum of electronic and thermal Free Energies -1031.605012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1396 4.3449 -0.7058 6.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4114 -126.9657 -126.4784 -4.2177 0.9660 6.0379

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