GENERAL INFO

Title: 000134876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70264
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: -956.749010065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1840 2.2790 -0.4655 2.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2299 -136.8419 -129.6673 5.5082 -0.7944 1.5708

JOB |

Energies

Energy Value Units
SCF Done: -956.749035567 Eh
Zero-point correction 0.352398 Eh
Thermal correction to Energy 0.375021 Eh
Thermal correction to Enthalpy 0.375966 Eh
Thermal correction to Gibbs Free Energy 0.294285 Eh
Sum of electronic and zero-point Energies -956.396638 Eh
Sum of electronic and thermal Energies -956.374014 Eh
Sum of electronic and thermal Enthalpies -956.373070 Eh
Sum of electronic and thermal Free Energies -956.454750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1764 -2.3266 -0.0087 2.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3948 -137.2257 -129.3333 4.8767 -0.4368 0.1050

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