GENERAL INFO

Title: 000028288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23174
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: -903.698459653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1177 -0.7842 -0.4876 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3741 -120.2491 -127.0616 2.8339 0.8707 -3.4673

JOB |

Energies

Energy Value Units
SCF Done: -903.698379825 Eh
Zero-point correction 0.367091 Eh
Thermal correction to Energy 0.386903 Eh
Thermal correction to Enthalpy 0.387847 Eh
Thermal correction to Gibbs Free Energy 0.318349 Eh
Sum of electronic and zero-point Energies -903.331289 Eh
Sum of electronic and thermal Energies -903.311477 Eh
Sum of electronic and thermal Enthalpies -903.310532 Eh
Sum of electronic and thermal Free Energies -903.380031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1762 -0.7051 -0.3235 2.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5562 -121.0733 -126.7013 2.4610 0.0909 -4.0530

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