GENERAL INFO

Title: 000212033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124222
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: -1031.95946041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3466 4.2015 2.7917 5.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2421 -126.5664 -134.1820 -33.8411 -21.5975 -3.9818

JOB |

Energies

Energy Value Units
SCF Done: -1031.95943981 Eh
Zero-point correction 0.362869 Eh
Thermal correction to Energy 0.383032 Eh
Thermal correction to Enthalpy 0.383976 Eh
Thermal correction to Gibbs Free Energy 0.311663 Eh
Sum of electronic and zero-point Energies -1031.596570 Eh
Sum of electronic and thermal Energies -1031.576408 Eh
Sum of electronic and thermal Enthalpies -1031.575464 Eh
Sum of electronic and thermal Free Energies -1031.647777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3692 -4.6205 2.0086 5.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4452 -127.5087 -132.8091 -36.8361 15.3567 5.1796

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