GENERAL INFO

Title: 000210030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 4
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: -955.862866826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0198 1.4065 2.6406 4.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9739 -122.3196 -118.3821 4.7259 -0.5472 5.3569

JOB |

Energies

Energy Value Units
SCF Done: -955.862872257 Eh
Zero-point correction 0.348011 Eh
Thermal correction to Energy 0.369901 Eh
Thermal correction to Enthalpy 0.370846 Eh
Thermal correction to Gibbs Free Energy 0.295203 Eh
Sum of electronic and zero-point Energies -955.514862 Eh
Sum of electronic and thermal Energies -955.492971 Eh
Sum of electronic and thermal Enthalpies -955.492027 Eh
Sum of electronic and thermal Free Energies -955.567669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0698 1.8041 2.3221 4.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9849 -119.3757 -120.9428 3.5703 -2.1520 5.4765

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