GENERAL INFO

Title: 000050412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 3
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: -880.700549796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2610 0.7839 -0.9477 1.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4060 -110.5124 -113.0073 -12.1048 2.5160 -1.9454

JOB |

Energies

Energy Value Units
SCF Done: -880.700562358 Eh
Zero-point correction 0.343509 Eh
Thermal correction to Energy 0.364906 Eh
Thermal correction to Enthalpy 0.365850 Eh
Thermal correction to Gibbs Free Energy 0.288477 Eh
Sum of electronic and zero-point Energies -880.357054 Eh
Sum of electronic and thermal Energies -880.335656 Eh
Sum of electronic and thermal Enthalpies -880.334712 Eh
Sum of electronic and thermal Free Energies -880.412086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2614 0.9911 0.7288 1.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9619 -110.0909 -113.9274 11.9052 0.0069 1.3593

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