GENERAL INFO

Title: 000146337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -907.026097005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2066 0.3171 1.3018 2.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3408 -129.2273 -127.4735 2.0825 0.6346 -5.8322

JOB |

Energies

Energy Value Units
SCF Done: -907.026087346 Eh
Zero-point correction 0.425300 Eh
Thermal correction to Energy 0.444901 Eh
Thermal correction to Enthalpy 0.445845 Eh
Thermal correction to Gibbs Free Energy 0.378191 Eh
Sum of electronic and zero-point Energies -906.600788 Eh
Sum of electronic and thermal Energies -906.581187 Eh
Sum of electronic and thermal Enthalpies -906.580242 Eh
Sum of electronic and thermal Free Energies -906.647897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1845 0.3033 1.3417 2.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7653 -129.1107 -127.7147 1.9969 1.1253 -5.8900

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