GENERAL INFO

Title: 000028185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 2
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: -902.509312933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0452 0.8378 0.4233 2.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6726 -117.4411 -126.3424 3.2471 0.6174 -2.4052

JOB |

Energies

Energy Value Units
SCF Done: -902.509331024 Eh
Zero-point correction 0.347942 Eh
Thermal correction to Energy 0.365569 Eh
Thermal correction to Enthalpy 0.366513 Eh
Thermal correction to Gibbs Free Energy 0.301864 Eh
Sum of electronic and zero-point Energies -902.161389 Eh
Sum of electronic and thermal Energies -902.143762 Eh
Sum of electronic and thermal Enthalpies -902.142818 Eh
Sum of electronic and thermal Free Energies -902.207467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0259 -0.8390 0.5068 2.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6036 -117.2983 -126.4843 3.2168 -1.0228 2.0044

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