GENERAL INFO

Title: 000126928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 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: -902.723015127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0715 3.3901 1.9972 3.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1824 -120.1262 -120.5339 3.2409 0.6639 -7.4532

JOB |

Energies

Energy Value Units
SCF Done: -902.722996118 Eh
Zero-point correction 0.359194 Eh
Thermal correction to Energy 0.379863 Eh
Thermal correction to Enthalpy 0.380808 Eh
Thermal correction to Gibbs Free Energy 0.310030 Eh
Sum of electronic and zero-point Energies -902.363803 Eh
Sum of electronic and thermal Energies -902.343133 Eh
Sum of electronic and thermal Enthalpies -902.342188 Eh
Sum of electronic and thermal Free Energies -902.412966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 -2.7201 -2.8431 3.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2454 -115.4228 -124.3331 -3.5195 -2.1697 -5.7869

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