GENERAL INFO

Title: 000023079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -983.166751485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8907 -1.5025 1.4384 2.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6959 -137.6254 -139.3872 -1.2078 0.8309 3.3075

JOB |

Energies

Energy Value Units
SCF Done: -983.166759413 Eh
Zero-point correction 0.437718 Eh
Thermal correction to Energy 0.458970 Eh
Thermal correction to Enthalpy 0.459914 Eh
Thermal correction to Gibbs Free Energy 0.385701 Eh
Sum of electronic and zero-point Energies -982.729042 Eh
Sum of electronic and thermal Energies -982.707790 Eh
Sum of electronic and thermal Enthalpies -982.706846 Eh
Sum of electronic and thermal Free Energies -982.781059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0544 1.5243 1.1670 2.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0328 -138.4536 -138.8487 -0.6796 0.1042 -3.5965

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