GENERAL INFO

Title: 000293376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190622
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: -1032.05887418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.7009 0.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5697 -155.3577 -127.0806 13.2488 0.0003 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1032.05888140 Eh
Zero-point correction 0.359336 Eh
Thermal correction to Energy 0.382659 Eh
Thermal correction to Enthalpy 0.383603 Eh
Thermal correction to Gibbs Free Energy 0.303412 Eh
Sum of electronic and zero-point Energies -1031.699546 Eh
Sum of electronic and thermal Energies -1031.676222 Eh
Sum of electronic and thermal Enthalpies -1031.675278 Eh
Sum of electronic and thermal Free Energies -1031.755470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7010 0.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3274 -155.5995 -127.1665 -12.9161 -0.0003 -0.0007

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