GENERAL INFO

Title: 000201609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -956.856562121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3305 -1.9095 -0.2969 3.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7996 -120.2235 -127.4808 -24.3825 -3.1467 0.7141

JOB |

Energies

Energy Value Units
SCF Done: -956.856526528 Eh
Zero-point correction 0.352482 Eh
Thermal correction to Energy 0.374729 Eh
Thermal correction to Enthalpy 0.375673 Eh
Thermal correction to Gibbs Free Energy 0.299634 Eh
Sum of electronic and zero-point Energies -956.504045 Eh
Sum of electronic and thermal Energies -956.481797 Eh
Sum of electronic and thermal Enthalpies -956.480853 Eh
Sum of electronic and thermal Free Energies -956.556892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3503 1.9077 -0.0656 3.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6973 -120.2950 -127.6420 -24.4866 1.0042 0.7782

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