GENERAL INFO

Title: 000250257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157604
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: -1031.97409657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3999 1.1271 2.3734 2.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8319 -113.6135 -124.9491 2.8198 -10.5172 -1.9993

JOB |

Energies

Energy Value Units
SCF Done: -1031.97406770 Eh
Zero-point correction 0.361291 Eh
Thermal correction to Energy 0.384017 Eh
Thermal correction to Enthalpy 0.384961 Eh
Thermal correction to Gibbs Free Energy 0.306936 Eh
Sum of electronic and zero-point Energies -1031.612776 Eh
Sum of electronic and thermal Energies -1031.590051 Eh
Sum of electronic and thermal Enthalpies -1031.589106 Eh
Sum of electronic and thermal Free Energies -1031.667131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4258 1.2620 2.2882 2.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8678 -114.3948 -126.4739 6.0242 -11.9696 0.0900

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