GENERAL INFO

Title: 000002126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 3
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: -1132.34181403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3067 4.5408 1.1092 7.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1981 -150.2104 -158.5175 -16.2986 -3.4443 -1.1237

JOB |

Energies

Energy Value Units
SCF Done: -1132.34181823 Eh
Zero-point correction 0.419434 Eh
Thermal correction to Energy 0.444067 Eh
Thermal correction to Enthalpy 0.445011 Eh
Thermal correction to Gibbs Free Energy 0.364674 Eh
Sum of electronic and zero-point Energies -1131.922384 Eh
Sum of electronic and thermal Energies -1131.897751 Eh
Sum of electronic and thermal Enthalpies -1131.896807 Eh
Sum of electronic and thermal Free Energies -1131.977144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3119 -4.5308 1.1248 7.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4134 -150.1186 -158.5683 -16.7399 3.8545 1.1146

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