GENERAL INFO

Title: 000272412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O4
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: -1030.71047654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3221 0.1276 1.0430 6.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9700 -132.6714 -127.6819 -7.3990 3.3047 -1.1220

JOB |

Energies

Energy Value Units
SCF Done: -1030.71042498 Eh
Zero-point correction 0.339111 Eh
Thermal correction to Energy 0.359127 Eh
Thermal correction to Enthalpy 0.360071 Eh
Thermal correction to Gibbs Free Energy 0.289649 Eh
Sum of electronic and zero-point Energies -1030.371314 Eh
Sum of electronic and thermal Energies -1030.351298 Eh
Sum of electronic and thermal Enthalpies -1030.350354 Eh
Sum of electronic and thermal Free Energies -1030.420776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3230 -0.1626 1.0299 6.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7963 -131.9076 -128.1793 -7.2816 1.9734 -1.8305

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