GENERAL INFO

Title: 000282700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O5
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: -1107.18726486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0546 -0.8674 -5.2636 6.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9530 -116.2354 -142.9624 17.4177 0.8876 -7.2438

JOB |

Energies

Energy Value Units
SCF Done: -1107.18720196 Eh
Zero-point correction 0.363618 Eh
Thermal correction to Energy 0.388568 Eh
Thermal correction to Enthalpy 0.389512 Eh
Thermal correction to Gibbs Free Energy 0.303529 Eh
Sum of electronic and zero-point Energies -1106.823584 Eh
Sum of electronic and thermal Energies -1106.798634 Eh
Sum of electronic and thermal Enthalpies -1106.797690 Eh
Sum of electronic and thermal Free Energies -1106.883673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2304 -1.6805 -5.7840 6.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9985 -125.9669 -142.9974 -0.0988 -10.4075 -5.0854

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