GENERAL INFO

Title: 000005209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 1
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: -826.202335962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5076 0.1253 0.0745 1.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3301 -92.6317 -123.4320 -2.6270 1.4136 -0.4599

JOB |

Energies

Energy Value Units
SCF Done: -826.202342591 Eh
Zero-point correction 0.319541 Eh
Thermal correction to Energy 0.338599 Eh
Thermal correction to Enthalpy 0.339543 Eh
Thermal correction to Gibbs Free Energy 0.272048 Eh
Sum of electronic and zero-point Energies -825.882802 Eh
Sum of electronic and thermal Energies -825.863744 Eh
Sum of electronic and thermal Enthalpies -825.862800 Eh
Sum of electronic and thermal Free Energies -825.930295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4154 0.5347 0.0689 1.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3456 -96.0218 -123.4771 8.5581 1.6490 1.8477

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