GENERAL INFO

Title: 000046236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -828.538718024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5953 -0.9721 -0.1304 1.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0954 -116.8544 -121.4807 3.9850 -4.1776 -0.7635

JOB |

Energies

Energy Value Units
SCF Done: -828.538733474 Eh
Zero-point correction 0.364211 Eh
Thermal correction to Energy 0.384086 Eh
Thermal correction to Enthalpy 0.385031 Eh
Thermal correction to Gibbs Free Energy 0.314158 Eh
Sum of electronic and zero-point Energies -828.174523 Eh
Sum of electronic and thermal Energies -828.154647 Eh
Sum of electronic and thermal Enthalpies -828.153703 Eh
Sum of electronic and thermal Free Energies -828.224575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6064 0.9593 0.0760 1.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6622 -116.9406 -121.5962 -4.2928 4.0138 -0.8174

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