GENERAL INFO

Title: 000159162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -903.681647524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4772 1.4104 1.6222 4.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3442 -129.9240 -121.5683 -7.1204 0.5034 1.7391

JOB |

Energies

Energy Value Units
SCF Done: -903.681611482 Eh
Zero-point correction 0.368263 Eh
Thermal correction to Energy 0.388945 Eh
Thermal correction to Enthalpy 0.389889 Eh
Thermal correction to Gibbs Free Energy 0.318125 Eh
Sum of electronic and zero-point Energies -903.313348 Eh
Sum of electronic and thermal Energies -903.292667 Eh
Sum of electronic and thermal Enthalpies -903.291723 Eh
Sum of electronic and thermal Free Energies -903.363487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5521 1.2128 -1.5746 4.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6099 -130.6779 -121.7146 5.8238 0.2524 -2.1236

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