GENERAL INFO

Title: 000274282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O4
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: -992.661146320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7093 0.3598 1.0295 5.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8321 -124.4713 -128.9674 -5.3113 13.1455 2.1507

JOB |

Energies

Energy Value Units
SCF Done: -992.661082178 Eh
Zero-point correction 0.333951 Eh
Thermal correction to Energy 0.353152 Eh
Thermal correction to Enthalpy 0.354096 Eh
Thermal correction to Gibbs Free Energy 0.283566 Eh
Sum of electronic and zero-point Energies -992.327131 Eh
Sum of electronic and thermal Energies -992.307930 Eh
Sum of electronic and thermal Enthalpies -992.306986 Eh
Sum of electronic and thermal Free Energies -992.377516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7940 -0.2316 -0.3920 5.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9164 -127.7111 -123.5805 11.5728 0.9128 -0.3028

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