GENERAL INFO

Title: 000030989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -882.595011349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4722 1.5440 0.1309 1.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9648 -115.7278 -126.6810 7.6840 -7.5860 -2.5430

JOB |

Energies

Energy Value Units
SCF Done: -882.595056608 Eh
Zero-point correction 0.361509 Eh
Thermal correction to Energy 0.380369 Eh
Thermal correction to Enthalpy 0.381313 Eh
Thermal correction to Gibbs Free Energy 0.314617 Eh
Sum of electronic and zero-point Energies -882.233547 Eh
Sum of electronic and thermal Energies -882.214688 Eh
Sum of electronic and thermal Enthalpies -882.213744 Eh
Sum of electronic and thermal Free Energies -882.280440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6363 -1.4849 0.1263 1.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5060 -114.4150 -126.5287 6.8016 7.3398 3.5730

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