GENERAL INFO

Title: 000201608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119508
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: -956.856541975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4535 -2.0643 -0.1012 3.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3518 -121.2649 -127.3272 23.8912 1.2480 1.1423

JOB |

Energies

Energy Value Units
SCF Done: -956.856515905 Eh
Zero-point correction 0.353467 Eh
Thermal correction to Energy 0.376616 Eh
Thermal correction to Enthalpy 0.377561 Eh
Thermal correction to Gibbs Free Energy 0.297773 Eh
Sum of electronic and zero-point Energies -956.503049 Eh
Sum of electronic and thermal Energies -956.479899 Eh
Sum of electronic and thermal Enthalpies -956.478955 Eh
Sum of electronic and thermal Free Energies -956.558743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5241 1.9734 -0.1611 3.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0437 -122.8633 -127.3599 -23.4649 1.5879 -0.4648

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