GENERAL INFO

Title: 000003300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2031
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: -956.860214143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2585 -5.5171 2.3508 6.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7725 -124.2836 -127.1549 3.2601 -1.3405 2.2950

JOB |

Energies

Energy Value Units
SCF Done: -956.860155209 Eh
Zero-point correction 0.357388 Eh
Thermal correction to Energy 0.377373 Eh
Thermal correction to Enthalpy 0.378318 Eh
Thermal correction to Gibbs Free Energy 0.306612 Eh
Sum of electronic and zero-point Energies -956.502767 Eh
Sum of electronic and thermal Energies -956.482782 Eh
Sum of electronic and thermal Enthalpies -956.481838 Eh
Sum of electronic and thermal Free Energies -956.553543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2312 -5.7904 1.5835 6.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8147 -125.2210 -126.6597 3.4720 -1.2228 2.9275

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