GENERAL INFO

Title: 000037435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -982.197084093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1986 2.9507 -0.1808 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5763 -130.9604 -141.9988 0.7508 -1.9339 -7.0125

JOB |

Energies

Energy Value Units
SCF Done: -982.197046935 Eh
Zero-point correction 0.427821 Eh
Thermal correction to Energy 0.450307 Eh
Thermal correction to Enthalpy 0.451252 Eh
Thermal correction to Gibbs Free Energy 0.372687 Eh
Sum of electronic and zero-point Energies -981.769226 Eh
Sum of electronic and thermal Energies -981.746740 Eh
Sum of electronic and thermal Enthalpies -981.745795 Eh
Sum of electronic and thermal Free Energies -981.824360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2967 2.9143 0.0405 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2596 -130.3357 -143.0140 0.9345 -1.5524 -6.2699

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