GENERAL INFO

Title: 000060343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45655
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: -882.659249298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8295 4.0314 0.5304 4.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2330 -119.3980 -124.8287 7.6998 5.7489 0.1122

JOB |

Energies

Energy Value Units
SCF Done: -882.659209880 Eh
Zero-point correction 0.358873 Eh
Thermal correction to Energy 0.378718 Eh
Thermal correction to Enthalpy 0.379662 Eh
Thermal correction to Gibbs Free Energy 0.308483 Eh
Sum of electronic and zero-point Energies -882.300337 Eh
Sum of electronic and thermal Energies -882.280492 Eh
Sum of electronic and thermal Enthalpies -882.279548 Eh
Sum of electronic and thermal Free Energies -882.350727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6014 -4.1590 0.1309 4.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3154 -120.5577 -125.0584 7.3294 -4.6497 0.9933

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